Microwave Spectrum, Conformational Composition, and Dipole Moment of (Fluoromethyl)cyclopropane (C H
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Microwave Spectrum, Conformational Composition, and Dipole Moment of (Fluoromethyl)cyclopropane (C3H5CH2F) Svein Samdal,ϯ Harald Møllendal,*,ϯ and Jean-Claude Guillemin‡ ϯCentre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, NO-0315 Oslo, Norway. ‡Institut des Sciences Chimiques de Rennes, École Nationale Supérieure de Chimie de Rennes, CNRS, UMR 6226, 11 Allée de Beaulieu, CS 50837, 35708 Rennes Cedex 7, France. Supporting Information 1 Synthesis of (Fluoromethyl)cyclopropane Cyclopropanemethanol, p-toluenesulfonyl chloride and tetrabutylammonium fluoride (1M in THF) were purchased from Aldrich. Cyclopropylcarbinyltosylate.1 Cyclopropylmethanol (7.2 g, 0.1 mol) in diethyl ether (100 mL) and ptoluenesulfonyl chloride (18.1 g, 95 mmol) were introduced in a flask under nitrogen and the solution was cooled to -15 °C. Powdered potassium hydroxide (28 g, 0.5 mol (5.0 equiv.)) was added during 30-45 min, and the reaction mixture was allowed to stir at -15 °C for 90 min. Ice water (50 mL) was then added, the mixture was extracted with diethyl ether (3 × 50 mL) and the organic solution was dried with MgSO4. The solvent was removed under reduced pressure. The crude product was dried under vacuum and used without further purification. Yield: 87%, 19.7 g. Cyclopropylcarbinyl Fluoride. The synthesis of Kraft et al2 has been modified. Tetrabutylammonium fluoride was prepared starting from 38 mL of TBAF (38 mmol 1M in THF) by removing the solvent in vacuo for 30 min at 90°C. Cyclopropylcarbinyltosylate (2.26 g, 10 mmol) was added and the oily mixture was stirred for 3 h at 30°C. The low boiling compounds were distilled in vacuo. A first trap cooled at 40°C removed the less volatile compounds and about 1g of products was trapped in a second cell immersed in a liquid nitrogen bath. Magnesium sulfate (1 g) was added and the organic layer was separated by distillation in vacuo at room temperature and trapping in a cell cooled at 77 K. The fluoromethylcyclopropane was obtained in a 81 % yield (0.6 g, 8.1 mmol) and with a purity higher than 90%. 1H NMR (CDCl3, 400 MHz) 0.31 (m, 2H, 3JHH = 4.6 Hz, 1H of each c-CH2); 0.63 (m, 2H, 1H of each c-CH2); 1.22 (m, 1H, 3JHH = 4.6 Hz, CH); 4.21 (dd, 2H, 3JHH= 7.5 Hz, 2JHF = 48.9 Hz, CH2F). 13C NMR (CDCl3, 100 MHz) 2.9 (1JCH = 159.9 Hz (t), 3JCF = 6.5 Hz (d), c-CH2); 11.0 (1JCH = 165.1 Hz (d), 2 JCF = 25.4 Hz (d), CH); 88.6 (1JCH = 146.6 Hz (t), 1JCF = 165.7 Hz (d), CH2F). 19F NMR (CDCl3, 374.4 MHz) -207.9 ppm. 2 Table 1S. MP2/cc-pVTZ Parameters of ap Principal axis orientation: --------------------------------------------------------------------Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------1 6 -1.258065 -0.313220 -0.754637 2 6 -0.490656 0.732237 0.000000 3 6 -1.258065 -0.313220 0.754637 4 1 -2.159936 -0.010538 -1.262720 5 1 -0.684258 -1.087623 -1.238747 6 1 -0.900868 1.732855 0.000000 7 1 -0.684258 -1.087623 1.238747 8 1 -2.159936 -0.010538 1.262720 9 6 1.008025 0.700997 0.000000 10 1 1.410806 1.187508 -0.888590 11 1 1.410806 1.187508 0.888590 12 9 1.462346 -0.611000 0.000000 --------------------------------------------------------------------Rotational constants (MHZ): 9794.7293002 3874.4742752 3638.3491772 ---------------------------! Optimized Parameters ! ! (Angstroms and Degrees) ! --------------------------------------------------! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------! R1 R(1,2) 1.5005 estimate D2E/DX2 ! ! R2 R(1,3) 1.5093 estimate D2E/DX2 ! ! R3 R(1,4) 1.0785 estimate D2E/DX2 ! ! R4 R(1,5) 1.0786 estimate D2E/DX2 ! ! R5 R(2,3) 1.5005 estimate D2E/DX2 ! ! R6 R(2,6) 1.0814 estimate D2E/DX2 ! ! R7 R(2,9) 1.499 estimate D2E/DX2 ! ! R8 R(3,7) 1.0786 estimate D2E/DX2 ! 3 ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 R(3,8) R(9,10) R(9,11) R(9,12) A(2,1,4) A(2,1,5) A(3,1,4) A(3,1,5) A(4,1,5) A(1,2,6) A(1,2,9) A(3,2,6) A(3,2,9) A(6,2,9) A(1,3,7) A(1,3,8) A(2,3,7) A(2,3,8) A(7,3,8) A(2,9,10) A(2,9,11) A(2,9,12) A(10,9,11) A(10,9,12) A(11,9,12) D(4,1,2,6) D(4,1,2,9) D(5,1,2,6) D(5,1,2,9) D(4,1,3,7) D(4,1,3,8) D(5,1,3,7) D(5,1,3,8) D(6,2,3,7) D(6,2,3,8) D(9,2,3,7) D(9,2,3,8) D(1,2,9,10) D(1,2,9,11) D(1,2,9,12) D(3,2,9,10) D(3,2,9,11) D(3,2,9,12) D(6,2,9,10) D(6,2,9,11) D(6,2,9,12) 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H H H C H H F 6 7 8 9 10 11 12 H H H C H H F 1.0785 1.0902 1.0902 1.3884 117.9747 116.9949 118.1062 116.6695 115.7813 116.7875 119.7897 116.7875 119.7897 113.4858 116.6695 118.1062 116.9949 117.9747 115.7813 111.105 111.105 110.2942 109.1899 107.5057 107.5057 0.8612 -142.5971 146.2748 2.8165 145.0898 0.0 0.0 -145.0898 -146.2748 -0.8612 -2.8165 142.5971 83.694 -154.5273 -35.4167 154.5273 -83.694 35.4167 -60.8893 60.8893 180.0 estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate estimate Distance matrix (angstroms): 1 2 3 4 0.000000 1.500458 0.000000 1.509274 1.500458 0.000000 1.078488 2.220962 2.230407 0.000000 1.078572 2.209947 2.214167 1.827105 2.209862 1.081439 2.209862 2.493819 2.214167 2.209947 1.078572 3.097592 2.230407 2.220962 1.078488 2.525440 2.594856 1.499007 2.594856 3.483780 3.064800 2.147655 3.474946 3.784902 3.474946 2.147655 3.064800 4.337470 2.838800 2.370338 2.838800 3.882775 6 7 8 9 0.000000 3.088124 0.000000 2.493819 1.827105 0.000000 2.169932 2.756352 3.483780 0.000000 2.535909 3.753808 4.337470 1.090192 2.535909 3.112575 3.784902 1.090192 3.328429 2.523801 3.882775 1.388432 11 12 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 D2E/DX2 ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 5 0.000000 3.088124 2.477494 3.097592 2.756352 3.112575 3.753808 2.523801 10 0.000000 1.777180 2.006709 4 11 12 H F 0.000000 2.006709 0.000000 Vibrational Energies and Rotational Constants (cm-1) Mode(Quanta) E(harm) E(anharm) Aa(z) Equilibrium Geometry 0.326717 Ground State 22867.049 22585.369 0.324125 Fundamental Bands (DE w.r.t. Ground State) 1(1) 3296.891 3154.008 0.323957 2(1) 3284.988 3142.038 0.323989 3(1) 3208.796 3078.239 0.323996 4(1) 3193.222 3072.320 0.323978 5(1) 3189.835 3072.029 0.323992 6(1) 3140.174 3000.430 0.324233 7(1) 3082.893 3065.708 0.324093 8(1) 1534.859 1612.289 0.324143 9(1) 1527.277 1474.132 0.324093 10(1) 1473.609 1436.631 0.324514 11(1) 1437.393 1402.017 0.323806 12(1) 1423.970 1387.622 0.324020 13(1) 1294.394 1263.710 0.323314 14(1) 1242.037 1218.821 0.323891 15(1) 1208.216 1180.398 0.324488 16(1) 1156.451 1131.754 0.325015 17(1) 1134.969 1104.049 0.322728 18(1) 1115.578 1089.572 0.323895 19(1) 1079.898 1049.913 0.323890 20(1) 1058.896 1031.281 0.323183 21(1) 1048.154 1022.607 0.323190 22(1) 1004.708 981.924 0.323165 23(1) 898.897 873.180 0.324008 24(1) 815.678 807.868 0.325658 25(1) 810.594 798.660 0.323143 26(1) 783.556 766.972 0.321489 27(1) 576.652 570.152 0.324331 28(1) 338.865 336.700 0.324472 29(1) 233.873 231.581 0.325042 30(1) 138.775 133.873 0.324846 Vibro-Rot alpha Matrix (MHz) a b Q( 1) 5.04655 3.97153 Q( 2) 4.07611 4.12144 Q( 3) 3.86631 8.11317 Q( 4) 4.41600 3.82766 Q( 5) 3.97558 3.77075 Q( 6) -3.24659 1.83749 Q( 7) 0.97041 1.82037 Q( 8) -0.54427 1.02669 Q( 9) 0.94554 0.24910 Q(10) -11.67661 -0.58520 Q(11) 9.56322 0.08422 Q(12) 3.13435 -3.12579 Q(13) 24.30376 -4.26067 Q(14) 7.02225 -14.22301 Q(15) -10.89491 9.91422 Q(16) -26.68285 -10.16911 Q(17) 41.87177 3.30454 Q(18) 6.89462 6.63989 Q(19) 7.05455 0.90726 Q(20) 28.22423 2.66129 Q(21) 28.03455 2.38302 Q(22) 28.78057 2.43173 Q(23) 3.50221 5.44477 Q(24) -45.95941 -0.47402 Q(25) 29.44242 7.30280 Q(26) 79.02602 15.05810 Q(27) -6.17990 2.04195 Q(28) -10.41809 11.02113 Q(29) -27.50634 11.13521 Q(30) -21.62454 21.99564 Ba(x) 0.129238 0.127599 Ca(y) 0.121363 0.119980 0.127467 0.127462 0.127329 0.127472 0.127474 0.127538 0.127539 0.127565 0.127591 0.127619 0.127597 0.127704 0.127742 0.128074 0.127269 0.127939 0.127489 0.127378 0.127569 0.127511 0.127520 0.127518 0.127418 0.127615 0.127356 0.127097 0.127531 0.127232 0.127228 0.126866 0.119881 0.119871 0.119755 0.119879 0.119880 0.119948 0.119962 0.120276 0.119945 0.120005 0.119603 0.119920 0.120194 0.120053 0.120092 0.119922 0.120001 0.119751 0.119873 0.120054 0.119951 0.119831 0.119747 0.119853 0.119830 0.119761 0.119861 0.119818 0.119489 0.119626 c 2.96057 3.27314 6.73778 3.03676 2.98621 0.96403 0.54150 -8.86120 1.03739 -0.75078 11.28776 1.80071 -6.42939 -2.17505 -3.36240 1.74667 -0.62809 6.87389 3.19176 -2.22454 0.86969 4.45943 6.99543 3.79891 4.49126 6.55561 3.56589 4.85087 14.72710 10.60917 5 Quartic Centrifugal Distortion Constants (MHz) (Asymmetrically reduced) (Symmetrically reduced) DELTA N = 0.002141721 D N = 0.002288654 DELTA K = 0.003149112 D K = 0.003883775 DELTA NK = -0.000333621 D NK = -0.001215217 delta N = 0.000255014 d 1 = -0.000255014 delta K = -0.015029763 d 2 = 0.000073466 Sextic Centrifugal Distortion Constants (MHz) (Asymmetrically reduced) (Symmetrically reduced) PHI N = -0.1093524655D-08 H N = -0.1751047744D-08 PHI K = 0.1961468222D-06 H K = -0.1621935789D-07 PHI NK = 0.7171867487D-07 H NK = -0.1535026380D-07 PHI KN = -0.2605858336D-06 H KN = 0.3950680829D-07 phi N = 0.3994031569D-10 h 1 = -0.7128016887D-10 phi K = 0.1173071099D-05 h 2 = 0.3287615443D-09 phi NK = 0.1333674115D-06 h 3 = 0.1112204846D-09 Rotational Constants (MHz) equilibrium (e), ground vibr.state (00), Ae= 9794.729 A00= 9717.021 Be= 3874.474 B00= 3825.361 Ce= 3638.349 C00= 3596.884 Dipole moment (Debye): -0.6898619 1.5369925 and 00 + centr. dist.(0) A0= 9717.022 B0= 3825.336 C0= 3596.909 0.0000000 Zero-point correction= Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= Tot= 1.6847122 0.104190 (Hartree/Particle) 0.109286 0.110230 0.076090 -255.864490 -255.859393 -255.858449 -255.892589 6 Table 2S. MP2/cc-pVTZ Parameters of sc Principal axis orientation: --------------------------------------------------------------------Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------1 6 -1.245384 0.904954 -0.159081 2 6 -0.396683 -0.144277 0.499582 3 6 -1.722194 -0.520292 -0.108803 4 1 -1.737319 1.625198 0.474884 5 1 -0.903050 1.286811 -1.108986 6 1 -0.343962 -0.125676 1.578417 7 1 -1.706013 -1.087393 -1.027533 8 1 -2.530194 -0.763186 0.562531 9 6 0.838001 -0.599060 -0.198096 10 1 1.167162 -1.573416 0.162203 11 1 0.661547 -0.657898 -1.273335 12 9 1.881692 0.295277 0.012293 --------------------------------------------------------------------Rotational constants (MHZ): 12865.8039462 3200.5197782 2882.6975206 ---------------------------! Optimized Parameters ! ! (Angstroms and Degrees) ! --------------------------------------------------! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------! R1 R(1,2) 1.5017 estimate D2E/DX2 ! ! R2 R(1,3) 1.5037 estimate D2E/DX2 ! ! R3 R(1,4) 1.0783 estimate D2E/DX2 ! ! R4 R(1,5) 1.0795 estimate D2E/DX2 ! ! R5 R(2,3) 1.5062 estimate D2E/DX2 ! ! R6 R(2,6) 1.0803 estimate D2E/DX2 ! ! R7 R(2,9) 1.4893 estimate D2E/DX2 ! ! R8 R(3,7) 1.0798 estimate D2E/DX2 ! ! R9 R(3,8) 1.0782 estimate D2E/DX2 ! ! R10 R(9,10) 1.0897 estimate D2E/DX2 ! 7 ! R11 R(9,11) 1.0912 estimate D2E/DX2 ! ! R12 R(9,12) 1.3905 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.8185 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9936 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.9551 estimate D2E/DX2 ! ! A4 A(3,1,5) 117.7263 estimate D2E/DX2 ! ! A5 A(4,1,5) 115.1988 estimate D2E/DX2 ! ! A6 A(1,2,6) 116.9738 estimate D2E/DX2 ! ! A7 A(1,2,9) 118.4527 estimate D2E/DX2 ! ! A8 A(3,2,6) 116.7848 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.6547 estimate D2E/DX2 ! ! A10 A(6,2,9) 115.6346 estimate D2E/DX2 ! ! A11 A(1,3,7) 117.6835 estimate D2E/DX2 ! ! A12 A(1,3,8) 118.1612 estimate D2E/DX2 ! ! A13 A(2,3,7) 117.4913 estimate D2E/DX2 ! ! A14 A(2,3,8) 117.6614 estimate D2E/DX2 ! ! A15 A(7,3,8) 115.0041 estimate D2E/DX2 ! ! A16 A(2,9,10) 111.6269 estimate D2E/DX2 ! ! A17 A(2,9,11) 110.1213 estimate D2E/DX2 ! ! A18 A(2,9,12) 110.7926 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.0518 estimate D2E/DX2 ! ! A20 A(10,9,12) 107.3579 estimate D2E/DX2 ! ! A21 A(11,9,12) 107.7673 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 1.1014 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -144.7846 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 145.1027 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -0.7833 estimate D2E/DX2 ! ! D5 D(4,1,3,7) 144.9202 estimate D2E/DX2 ! ! D6 D(4,1,3,8) -0.3923 estimate D2E/DX2 ! ! D7 D(5,1,3,7) -0.5126 estimate D2E/DX2 ! ! D8 D(5,1,3,8) -145.8251 estimate D2E/DX2 ! ! D9 D(6,2,3,7) -145.1655 estimate D2E/DX2 ! ! D10 D(6,2,3,8) -0.9982 estimate D2E/DX2 ! ! D11 D(9,2,3,7) -0.9081 estimate D2E/DX2 ! ! D12 D(9,2,3,8) 143.2592 estimate D2E/DX2 ! ! D13 D(1,2,9,10) -159.362 estimate D2E/DX2 ! ! D14 D(1,2,9,11) -38.0819 estimate D2E/DX2 ! ! D15 D(1,2,9,12) 81.0449 estimate D2E/DX2 ! ! D16 D(3,2,9,10) -90.3546 estimate D2E/DX2 ! ! D17 D(3,2,9,11) 30.9255 estimate D2E/DX2 ! ! D18 D(3,2,9,12) 150.0523 estimate D2E/DX2 ! ! D19 D(6,2,9,10) 54.3073 estimate D2E/DX2 ! ! D20 D(6,2,9,11) 175.5873 estimate D2E/DX2 ! ! D21 D(6,2,9,12) -65.2858 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H H H C H H F 6 7 8 9 10 11 12 H H H C H H F 11 12 H F Distance matrix (angstroms): 1 2 3 4 0.000000 1.501671 0.000000 1.503729 1.506154 0.000000 1.078268 2.220125 2.223521 0.000000 1.079502 2.211766 2.221932 1.821855 2.212162 1.080283 2.214036 2.494952 2.221674 2.221687 1.079782 3.101030 2.225793 2.222359 1.078217 2.518077 2.569839 1.489304 2.562962 3.468789 3.473603 2.145198 3.087214 4.331848 2.705634 2.127649 2.656556 3.744777 3.190561 2.371002 3.697000 3.883287 6 7 8 9 0.000000 3.093712 0.000000 2.493603 1.820079 0.000000 2.185664 2.720008 3.456910 0.000000 2.526877 3.147511 3.806202 1.089739 3.070309 2.418724 3.683572 1.091209 2.753812 3.983044 4.570322 1.390465 11 12 0.000000 2.012495 0.000000 5 0.000000 3.087042 2.507634 3.105488 2.723506 3.752678 2.501373 3.161517 10 0.000000 1.776116 2.006250 8 Vibrational Energies and Rotational Constants (cm-1) Mode(Quanta) E(harm) E(anharm) Aa(z) Equilibrium Geometry 0.429157 Ground State 22850.668 22534.162 0.425069 Fundamental Bands (DE w.r.t. Ground State) 1(1) 3290.745 3148.264 0.424751 2(1) 3278.408 3135.792 0.424799 3(1) 3220.261 3089.139 0.424698 4(1) 3189.892 3070.146 0.424731 5(1) 3184.760 3065.577 0.424728 6(1) 3142.344 3004.102 0.425196 7(1) 3080.471 2942.989 0.425015 8(1) 1530.844 1514.135 0.424856 9(1) 1523.215 1482.569 0.424785 10(1) 1482.776 1442.825 0.425254 11(1) 1460.299 1421.925 0.424311 12(1) 1392.162 1356.709 0.424820 13(1) 1310.456 1275.880 0.425237 14(1) 1238.144 1211.151 0.425696 15(1) 1220.270 1194.774 0.425285 16(1) 1203.817 1174.559 0.424267 17(1) 1139.124 1106.675 0.424863 18(1) 1081.213 1054.381 0.423891 19(1) 1075.333 1048.624 0.424465 20(1) 1053.082 1020.357 0.423940 21(1) 1045.083 1021.451 0.424304 22(1) 961.419 936.967 0.424963 23(1) 936.096 917.319 0.424631 24(1) 862.730 844.648 0.424077 25(1) 825.067 811.966 0.425343 26(1) 783.954 775.694 0.423096 27(1) 482.871 478.017 0.426532 28(1) 349.921 345.351 0.424814 29(1) 237.671 237.710 0.426829 30(1) 118.907 115.015 0.423708 Vibro-Rot alpha Matrix (MHz) a b Q( 1) 9.53880 1.70168 Q( 2) 8.09810 1.79728 Q( 3) 11.11605 3.40338 Q( 4) 10.12322 1.92281 Q( 5) 10.20300 1.79806 Q( 6) -3.82275 1.69483 Q( 7) 1.61640 1.32362 Q( 8) 6.36326 -1.15277 Q( 9) 8.51811 0.68970 Q(10) -5.56231 0.21857 Q(11) 22.72548 3.27891 Q(12) 7.44406 1.63715 Q(13) -5.03873 2.59978 Q(14) -18.80360 -4.88056 Q(15) -6.49646 9.22917 Q(16) 24.03544 -2.21934 Q(17) 6.15450 0.16081 Q(18) 35.30254 3.33259 Q(19) 18.10789 0.54342 Q(20) 33.83937 -1.81705 Q(21) 22.92342 -1.19072 Q(22) 3.18012 4.26818 Q(23) 13.12303 7.74780 Q(24) 29.71679 3.35977 Q(25) -8.21492 3.99099 Q(26) 59.12686 0.25096 Q(27) -43.85523 10.33268 Q(28) 7.64769 3.37121 Q(29) -52.76140 -1.73944 Q(30) 40.77976 -1.47508 Ba(x) 0.106758 0.105854 Ca(y) 0.096156 0.095293 0.105798 0.105794 0.105741 0.105790 0.105794 0.105798 0.105810 0.105893 0.105831 0.105847 0.105745 0.105800 0.105768 0.106017 0.105547 0.105928 0.105849 0.105743 0.105836 0.105915 0.105894 0.105712 0.105596 0.105742 0.105721 0.105846 0.105510 0.105742 0.105912 0.105904 0.095243 0.095243 0.095200 0.095248 0.095251 0.095264 0.095280 0.095368 0.095353 0.095311 0.095113 0.095259 0.095261 0.095477 0.095302 0.095102 0.095239 0.095250 0.095269 0.095267 0.095203 0.095234 0.095088 0.095117 0.095314 0.094969 0.095022 0.095182 0.095254 0.095382 c 1.49203 1.51055 2.77834 1.36012 1.26765 0.87240 0.37767 -2.25136 -1.78253 -0.54454 5.39108 1.03331 0.95018 -5.51018 -0.27201 5.71687 1.63233 1.29250 0.72544 0.78370 2.69485 1.78290 6.16237 5.26942 -0.64129 9.71921 8.11358 3.32756 1.18492 -2.67977 9 Quartic Centrifugal Distortion Constants (MHz) (Asymmetrically reduced) (Symmetrically reduced) DELTA N = 0.001299786 D N = 0.001277274 DELTA K = 0.025058509 D K = 0.024945946 DELTA NK = -0.004399645 D NK = -0.004264570 delta N = 0.000204667 d 1 = -0.000204667 delta K = 0.002783539 d 2 = -0.000011256 Sextic Centrifugal Distortion Constants (MHz) (Asymmetrically reduced) (Symmetrically reduced) PHI N = 0.6904843631D-09 H N = 0.1087130206D-08 PHI K = -0.1023016029D-05 H K = -0.1019111452D-05 PHI NK = -0.8977055474D-07 H NK = -0.9047703985D-07 PHI KN = 0.4612412153D-06 H KN = 0.4576464780D-06 phi N = -0.5419650897D-10 h 1 = -0.5250476554D-10 phi K = -0.1035791175D-06 h 2 = -0.1983229216D-09 phi NK = -0.5741700626D-07 h 3 = -0.1691743424D-11 Rotational Constants (MHz) equilibrium (e), ground vibr.state (00), Ae= 12865.804 A00= 12743.240 Be= 3200.520 B00= 3173.431 Ce= 2882.698 C00= 2856.819 Dipole moment (Debye): -1.5929171 -0.9690507 and 00 + centr. dist.(0) A0= 12743.240 B0= 3173.435 C0= 2856.814 -0.1216057 Zero-point correction= Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= Tot= 1.8684839 0.104115 (Hartree/Particle) 0.109277 0.110221 0.075828 -255.865457 -255.860296 -255.859351 -255.893745 10 Table 3S. CCSD/cc-pVQZ Structure of ap ---------------------------! Optimized Parameters ! ! (Angstroms and Degrees) ! --------------------------------------------------! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------! R1 R(1,2) 1.4985 estimate D2E/DX2 ! ! R2 R(1,3) 1.5066 estimate D2E/DX2 ! ! R3 R(1,4) 1.0788 estimate D2E/DX2 ! ! R4 R(1,5) 1.0788 estimate D2E/DX2 ! ! R5 R(2,3) 1.4985 estimate D2E/DX2 ! ! R6 R(2,6) 1.0817 estimate D2E/DX2 ! ! R7 R(2,9) 1.5007 estimate D2E/DX2 ! ! R8 R(3,7) 1.0788 estimate D2E/DX2 ! ! R9 R(3,8) 1.0788 estimate D2E/DX2 ! ! R10 R(9,10) 1.09 estimate D2E/DX2 ! ! R11 R(9,11) 1.09 estimate D2E/DX2 ! ! R12 R(9,12) 1.384 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.005 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.2801 estimate D2E/DX2 ! ! A3 A(3,1,4) 118.2288 estimate D2E/DX2 ! ! A4 A(3,1,5) 116.9327 estimate D2E/DX2 ! ! A5 A(4,1,5) 115.3522 estimate D2E/DX2 ! ! A6 A(1,2,6) 116.8209 estimate D2E/DX2 ! ! A7 A(1,2,9) 120.2473 estimate D2E/DX2 ! ! A8 A(3,2,6) 116.8209 estimate D2E/DX2 ! ! A9 A(3,2,9) 120.2473 estimate D2E/DX2 ! ! A10 A(6,2,9) 112.8957 estimate D2E/DX2 ! ! A11 A(1,3,7) 116.9327 estimate D2E/DX2 ! ! A12 A(1,3,8) 118.2288 estimate D2E/DX2 ! ! A13 A(2,3,7) 117.2801 estimate D2E/DX2 ! ! A14 A(2,3,8) 118.005 estimate D2E/DX2 ! ! A15 A(7,3,8) 115.3522 estimate D2E/DX2 ! ! A16 A(2,9,10) 111.1549 estimate D2E/DX2 ! ! A17 A(2,9,11) 111.1549 estimate D2E/DX2 ! ! A18 A(2,9,12) 110.5165 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.1474 estimate D2E/DX2 ! ! A20 A(10,9,12) 107.3585 estimate D2E/DX2 ! ! A21 A(11,9,12) 107.3585 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 0.9888 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -142.0918 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 146.0653 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 2.9847 estimate D2E/DX2 ! ! D5 D(4,1,3,7) 144.8696 estimate D2E/DX2 ! ! D6 D(4,1,3,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,1,3,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,1,3,8) -144.8696 estimate D2E/DX2 ! ! D9 D(6,2,3,7) -146.0653 estimate D2E/DX2 ! ! D10 D(6,2,3,8) -0.9888 estimate D2E/DX2 ! ! D11 D(9,2,3,7) -2.9847 estimate D2E/DX2 ! ! D12 D(9,2,3,8) 142.0918 estimate D2E/DX2 ! ! D13 D(1,2,9,10) 83.5178 estimate D2E/DX2 ! ! D14 D(1,2,9,11) -154.6886 estimate D2E/DX2 ! ! D15 D(1,2,9,12) -35.5854 estimate D2E/DX2 ! ! D16 D(3,2,9,10) 154.6886 estimate D2E/DX2 ! ! D17 D(3,2,9,11) -83.5178 estimate D2E/DX2 ! ! D18 D(3,2,9,12) 35.5854 estimate D2E/DX2 ! ! D19 D(6,2,9,10) -60.8968 estimate D2E/DX2 ! ! D20 D(6,2,9,11) 60.8968 estimate D2E/DX2 ! ! D21 D(6,2,9,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 11 Principal inertial axis coordinates: --------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms) Number Number Type a b c --------------------------------------------------------------------1 6 0 -1.260632 -0.314834 -0.753307 2 6 0 -0.489433 0.726033 0.000000 3 6 0 -1.260632 -0.314834 0.753307 4 1 0 -2.160322 -0.008224 -1.263576 5 1 0 -0.694637 -1.092412 -1.241924 6 1 0 -0.894672 1.728950 0.000000 7 1 0 -0.694637 -1.092412 1.241924 8 1 0 -2.160322 -0.008224 1.263576 9 6 0 1.011098 0.702616 0.000000 10 1 0 1.412130 1.190840 -0.888185 11 1 0 1.412130 1.190840 0.888185 12 9 0 1.475870 -0.600995 0.000000 --------------------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H H H C H H F Distance matrix (angstroms): 1 2 3 4 0.000000 1.498540 0.000000 1.506613 1.498540 0.000000 1.078808 2.219826 2.229634 0.000000 1.078760 2.211611 2.214931 1.823229 2.208722 1.081693 2.208722 2.493244 2.214931 2.211611 1.078760 3.098584 2.229634 2.219826 1.078808 2.527152 2.600661 1.500715 2.600661 3.487094 3.070653 2.149620 3.479255 3.786963 3.479255 2.149620 3.070653 4.339384 2.852684 2.371376 2.852684 3.894855 6 7 8 9 10 11 12 H H H C H H F 6 0.000000 3.089089 2.493244 2.164560 2.529777 2.529777 3.323870 11 12 H F 11 0.000000 2.000903 5 0.000000 3.089089 2.483847 3.098584 2.770205 3.126794 3.766839 2.548522 7 8 9 10 0.000000 1.823229 2.770205 3.766839 3.126794 2.548522 0.000000 3.487094 4.339384 3.786963 3.894855 0.000000 1.089983 1.089983 1.383986 0.000000 1.776371 2.000903 12 0.000000 12 Table 4S. CCSD/cc-pVQZ Structure of sc ---------------------------! Optimized Parameters ! ! (Angstroms and Degrees) ! --------------------------------------------------! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------! R1 R(1,2) 1.4995 estimate D2E/DX2 ! ! R2 R(1,3) 1.5017 estimate D2E/DX2 ! ! R3 R(1,4) 1.0784 estimate D2E/DX2 ! ! R4 R(1,5) 1.0797 estimate D2E/DX2 ! ! R5 R(2,3) 1.5035 estimate D2E/DX2 ! ! R6 R(2,6) 1.0804 estimate D2E/DX2 ! ! R7 R(2,9) 1.4919 estimate D2E/DX2 ! ! R8 R(3,7) 1.08 estimate D2E/DX2 ! ! R9 R(3,8) 1.0784 estimate D2E/DX2 ! ! R10 R(9,10) 1.0896 estimate D2E/DX2 ! ! R11 R(9,11) 1.0908 estimate D2E/DX2 ! ! R12 R(9,12) 1.3853 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.8848 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.2745 estimate D2E/DX2 ! ! A3 A(3,1,4) 118.0914 estimate D2E/DX2 ! ! A4 A(3,1,5) 117.8669 estimate D2E/DX2 ! ! A5 A(4,1,5) 114.83 estimate D2E/DX2 ! ! A6 A(1,2,6) 117.006 estimate D2E/DX2 ! ! A7 A(1,2,9) 118.8298 estimate D2E/DX2 ! ! A8 A(3,2,6) 116.881 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.9809 estimate D2E/DX2 ! ! A10 A(6,2,9) 115.1248 estimate D2E/DX2 ! ! A11 A(1,3,7) 117.8062 estimate D2E/DX2 ! ! A12 A(1,3,8) 118.3156 estimate D2E/DX2 ! ! A13 A(2,3,7) 117.6974 estimate D2E/DX2 ! ! A14 A(2,3,8) 117.7973 estimate D2E/DX2 ! ! A15 A(7,3,8) 114.6266 estimate D2E/DX2 ! ! A16 A(2,9,10) 111.635 estimate D2E/DX2 ! ! A17 A(2,9,11) 110.5439 estimate D2E/DX2 ! ! A18 A(2,9,12) 110.6903 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.0208 estimate D2E/DX2 ! ! A20 A(10,9,12) 107.2054 estimate D2E/DX2 ! ! A21 A(11,9,12) 107.6003 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 1.1218 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -144.4171 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 144.9571 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -0.5818 estimate D2E/DX2 ! ! D5 D(4,1,3,7) 144.7088 estimate D2E/DX2 ! ! D6 D(4,1,3,8) -0.3039 estimate D2E/DX2 ! ! D7 D(5,1,3,7) -0.4417 estimate D2E/DX2 ! ! D8 D(5,1,3,8) -145.4544 estimate D2E/DX2 ! ! D9 D(6,2,3,7) -145.1038 estimate D2E/DX2 ! ! D10 D(6,2,3,8) -1.1279 estimate D2E/DX2 ! ! D11 D(9,2,3,7) -1.1687 estimate D2E/DX2 ! ! D12 D(9,2,3,8) 142.8071 estimate D2E/DX2 ! ! D13 D(1,2,9,10) -159.4994 estimate D2E/DX2 ! ! D14 D(1,2,9,11) -37.9613 estimate D2E/DX2 ! ! D15 D(1,2,9,12) 81.1632 estimate D2E/DX2 ! ! D16 D(3,2,9,10) -90.2144 estimate D2E/DX2 ! ! D17 D(3,2,9,11) 31.3237 estimate D2E/DX2 ! ! D18 D(3,2,9,12) 150.4482 estimate D2E/DX2 ! ! D19 D(6,2,9,10) 54.3376 estimate D2E/DX2 ! ! D20 D(6,2,9,11) 175.8756 estimate D2E/DX2 ! ! D21 D(6,2,9,12) -64.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 13 Principal inertial axis coordinates: --------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms) Number Number Type a b c --------------------------------------------------------------------1 6 0 -1.248155 0.904903 -0.159079 2 6 0 -0.398168 -0.143140 0.494896 3 6 0 -1.723408 -0.518655 -0.107802 4 1 0 -1.736803 1.626600 0.476081 5 1 0 -0.913110 1.291160 -1.110033 6 1 0 -0.339771 -0.124628 1.573589 7 1 0 -1.714240 -1.086274 -1.026606 8 1 0 -2.529942 -0.764764 0.564420 9 6 0 0.840969 -0.600333 -0.198800 10 1 0 1.169053 -1.573683 0.164788 11 1 0 0.677080 -0.659830 -1.275568 12 9 0 1.880098 0.289683 0.018192 --------------------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H H H C H H F Distance matrix (angstroms): 1 2 3 4 0.000000 1.499518 0.000000 1.501669 1.503501 0.000000 1.078450 2.219072 2.223335 0.000000 1.079705 2.213183 2.221819 1.818446 2.210709 1.080431 2.212867 2.494599 2.221401 2.221827 1.080036 3.101333 2.225807 2.221646 1.078401 2.521011 2.575219 1.491878 2.567290 3.472694 3.477236 2.147465 3.090909 4.333903 2.720564 2.134870 2.673191 3.758041 3.193100 2.367505 3.695205 3.883167 6 7 8 9 10 11 12 H H H C H H F 6 0.000000 3.094340 2.495003 2.182155 2.522108 3.072153 2.742030 11 12 H F 11 0.000000 2.005652 5 0.000000 3.087879 2.510171 3.105602 2.735852 3.764027 2.522394 3.174565 7 8 9 10 0.000000 1.816619 2.729559 3.157588 2.441771 3.987998 0.000000 3.460142 3.807442 3.698859 4.567130 0.000000 1.089608 1.090793 1.385281 0.000000 1.775328 1.999802 12 0.000000 14 Comments for the Spectroscopy Tables: Hamiltonian: Watson’s S-reduction Ir representation3 Transition labels: J’’ K-1’’ K+1’’ → J’ K-1’ J K+1’ obs. – calc.: the observed – the calculated residuals weight: the estimated uncertainties of the observed frequencies. Each transition is weighted according to the inverse square of its estimated uncertainty t: Student’s t-test4 distortion correction: centrifugal distortion correction total: correction from quartic and sextic (if included) centrifugal distortion constants higher: contribution from sextic centrifugal distortion constants fixed: contribution from fixed quartic and/or fixed sextic centrifugal distortion constants. The values of fixed constants are also displayed rms deviation: root-mean-square deviation. Defined dimensionless in a weighted least-squares fit4 : Ray’s asymmetry parameter defined by = (2B – A – C)/(A – C) Pseudo-inertial defect: defined by = Ic – Ia – Ib Uncertainties: The uncertainties represent one standard deviation Significant digits: the number of significant digits of each fitted constant is listed on the diagonal of the correlation matrix Units: the observed frequencies, the residuals, the distortion corrections, and the rotational constants are in MHz, the quartic centrifugal distortion constants are in kHz, the sextic centrifugal distortion constants (if applied) are in Hz, and the principal axis inertial constants and the inertial defect are in u Å2 15 Table 5S. Microwave Spectrum of the Ground Vibrational State of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions:1130 Transition 0 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 0 0 1 0 0 1 1 1 1 2 2 1 0 0 1 1 1 1 2 2 2 3 3 1 0 0 1 1 1 1 2 2 4 4 0 1 1 0 0 1 1 1 1 1 2 2 3 3 4 4 5 5 3 0 1 1 3 0 0 1 0 1 0 2 2 2 2 1 1 1 0 2 3 3 3 3 2 2 2 2 1 1 0 4 4 4 4 4 3 3 3 2 1 0 5 5 4 5 5 5 5 5 4 4 4 3 3 3 2 1 1 0 3 6 6 5 4 6 6 6 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 7 7 7 1 0 1 0 1 1 2 1 2 2 2 2 0 1 1 0 2 1 3 2 2 3 3 2 0 1 0 1 2 1 2 2 4 4 1 2 2 1 0 2 1 0 2 1 2 2 4 3 4 4 5 5 4 1 2 2 4 1 0 2 obs. frequency 1 2 1 3 3 3 1 2 2 2 1 1 4 4 4 4 3 3 1 3 2 2 1 3 5 5 5 5 4 4 4 3 2 1 4 4 3 6 6 4 6 6 5 5 5 4 2 4 3 2 2 1 2 5 5 4 3 7 7 5 15604.600 12059.920 12384.270 18070.060 26881.700 17620.730 47802.520 18571.950 46812.360 18101.180 18131.770 28279.000 24057.550 32297.390 23485.560 15245.410 52369.660 24753.080 72799.520 24128.900 24205.790 24150.030 24150.730 30786.190 30014.600 37582.760 21774.790 29343.050 57767.490 30925.490 30151.140 30304.450 30185.840 30185.840 12320.530 31594.080 27112.020 42760.320 35935.260 68296.440 35191.800 28367.040 63008.890 37087.200 36166.780 36432.730 104306.370 36241.590 36228.360 36228.360 36222.390 36222.390 31826.270 13472.210 32569.100 26457.520 68065.020 47855.470 41815.240 75698.290 obs.- weight calc. 0.338 0.210 -0.250 -0.091 -0.337 -0.067 0.164 0.164 -0.156 -0.038 -0.403 -0.432 0.072 -0.006 0.050 -0.182 0.143 0.185 -0.088 0.113 -0.177 -0.107 -0.117 0.056 0.038 -0.113 0.146 0.095 -0.205 -0.024 0.068 -0.134 -0.199 -0.211 0.149 -0.171 0.446 0.268 -0.008 0.000 0.058 0.083 -0.053 0.130 0.018 -0.065 0.064 0.374 -0.206 -0.260 0.279 0.279 -0.272 0.027 -0.172 0.220 -0.003 -0.060 0.051 -0.033 0.20 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.20 0.15 0.20 0.20 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.20 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.15 0.15 0.10 t 1.3 1.6 -2.0 -0.7 -1.8 -0.5 1.3 1.3 -0.6 -0.2 -1.6 -1.7 0.6 -0.0 0.3 -1.0 1.1 1.5 -0.7 0.9 -1.4 -0.4 -0.5 0.4 0.3 -0.9 1.1 0.7 -1.6 -0.2 0.5 -1.1 -1.6 -1.7 1.2 -1.3 2.3 1.4 -0.1 0.0 0.5 0.7 -0.4 1.0 0.1 -0.5 0.5 2.0 -1.6 -2.0 2.2 2.2 -1.4 0.2 -1.4 1.7 -0.0 -0.3 0.3 -0.3 distortion corrections total higher -0.022 -0.041 -0.030 -0.138 -0.081 -0.089 -0.356 -0.136 -0.335 -0.030 -0.034 -0.204 -0.322 -0.182 -0.239 -0.380 -0.382 -0.349 -1.447 -0.183 -0.199 -0.006 -0.006 -0.205 -0.617 -0.350 -0.757 -0.490 -0.492 -0.704 -0.459 -0.502 0.077 0.077 -0.119 -0.174 0.148 -0.598 -1.041 -1.224 -0.865 -1.308 -0.672 -1.233 -0.885 -0.986 -3.906 -0.642 -0.255 -0.255 0.241 0.241 -3.002 -0.312 -0.193 0.396 -3.264 -0.945 -1.609 -2.052 -6.3E-8 5.4E-7 -1.6E-7 3.9E-6 -9.1E-7 4.1E-8 -5.9E-6 1.2E-6 -6.4E-6 -3.3E-6 -3.0E-6 -7.3E-6 1.6E-5 6.7E-7 5.5E-6 2.1E-5 -1.7E-5 1.0E-5 -4.1E-5 -9.5E-6 -7.9E-6 -1.0E-5 -9.9E-6 -2.1E-5 4.7E-5 9.7E-6 6.2E-5 2.5E-5 -3.7E-5 4.0E-5 -9.2E-6 -3.4E-6 -1.6E-5 -1.6E-5 -1.6E-5 -5.5E-5 -6.9E-5 3.6E-5 1.1E-4 -1.8E-5 7.3E-5 1.5E-4 -6.4E-5 1.1E-4 1.2E-5 3.0E-5 -2.5E-4 -6.9E-5 -1.0E-4 -1.0E-4 -5.3E-6 -5.3E-6 -7.9E-5 -2.0E-5 -1.2E-4 -1.5E-4 -1.8E-4 9.5E-5 2.4E-4 3.1E-5 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 1 1 1 2 2 2 3 3 5 5 0 1 1 2 2 0 1 1 1 1 2 2 3 3 3 3 5 5 0 1 1 2 0 0 1 1 1 2 2 2 2 3 3 4 0 1 1 1 2 3 0 0 1 1 1 2 2 2 2 2 3 3 0 1 1 1 2 3 0 0 6 6 5 5 5 5 4 4 3 3 2 7 7 6 6 5 7 7 7 6 6 6 5 5 4 6 5 4 3 8 8 7 6 8 8 8 8 7 7 7 6 6 6 5 5 9 9 9 8 7 6 9 9 9 9 8 8 8 8 7 7 7 6 10 10 10 9 8 8 10 10 7 7 7 7 7 7 7 7 7 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 1 0 2 1 1 2 2 4 4 6 6 1 2 2 3 3 1 0 1 2 1 1 2 3 3 4 4 6 6 1 2 2 3 1 0 0 1 1 2 1 1 2 3 3 5 1 1 2 2 3 4 1 0 0 1 1 3 2 1 1 2 3 3 1 1 2 2 3 4 1 0 7 7 6 6 6 6 5 3 4 0 1 6 6 5 5 4 8 8 8 7 7 7 6 6 5 3 4 1 2 7 7 6 5 9 9 9 9 8 8 8 9 7 7 6 4 8 8 8 7 6 5 10 10 10 10 9 7 9 9 10 8 8 7 9 9 9 8 7 7 11 11 41030.820 34990.460 68096.370 43234.660 17312.880 42174.680 42593.540 110339.350 110329.050 64722.860 64722.860 14891.860 33713.020 25816.550 48905.020 47975.410 52899.250 41612.100 46859.200 73035.020 49365.160 24503.450 48787.480 48346.760 48375.770 19701.130 19646.120 58673.640 58673.640 16604.280 35027.110 25238.620 47563.900 57923.370 53448.280 48201.360 52676.430 55474.680 54161.410 31805.010 16080.370 55011.760 54404.180 54457.400 33127.470 18630.760 14155.640 36512.200 24775.840 47009.780 67888.170 62957.380 59207.020 54731.660 58482.370 61559.780 109983.700 60138.110 39203.080 19551.160 61260.800 60463.400 60554.550 20983.540 17232.750 38167.920 24477.050 46303.800 67962.200 68027.670 64935.320 0.075 0.056 -0.064 -0.025 0.069 0.119 -0.084 0.116 -0.022 0.436 0.437 0.181 -0.068 0.311 0.143 0.281 -0.227 -0.005 0.064 0.076 0.037 0.076 -0.063 0.232 -0.294 0.576 0.091 -0.211 -0.206 -0.077 -0.036 -0.039 0.250 -0.064 0.031 0.143 0.028 -0.072 -0.014 0.079 -0.048 -0.123 0.348 -0.274 -0.062 -0.100 -0.035 0.032 0.050 0.339 0.119 -0.149 0.087 -0.088 0.026 0.248 0.154 0.045 0.040 0.281 0.014 0.158 -0.258 0.081 -0.113 0.031 0.006 0.337 -0.400 0.009 0.036 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.15 0.15 0.15 0.15 0.10 0.10 0.15 0.20 0.15 0.10 0.15 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.20 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.20 0.10 0.10 0.15 0.20 0.10 0.15 0.15 0.15 0.10 0.20 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.20 0.10 0.15 0.6 0.4 -0.5 -0.1 0.5 0.9 -0.7 0.6 -0.1 2.3 2.3 1.4 -0.5 1.6 0.6 1.5 -1.8 -0.0 0.5 0.6 0.2 0.6 -0.5 1.8 -2.3 2.3 0.5 -1.7 -1.6 -0.6 -0.3 -0.3 2.0 -0.5 0.2 1.1 0.2 -0.4 -0.1 0.6 -0.4 -1.0 1.8 -2.2 -0.5 -0.8 -0.1 0.3 0.4 1.8 0.5 -1.2 0.5 -0.5 0.1 2.0 0.6 0.4 0.3 1.1 0.1 1.2 -2.0 0.6 -0.6 0.2 0.0 1.8 -1.6 0.1 0.2 -1.387 -2.051 -0.927 -1.966 -2.528 -1.489 -1.693 -4.042 -4.036 -15.374 -15.374 -0.669 -0.294 0.669 -0.549 -0.197 -1.412 -2.996 -2.077 -1.258 -2.929 -3.968 -2.672 -2.045 -2.075 -0.766 -0.717 -14.006 -14.006 -1.267 -0.515 0.926 0.400 -2.034 -3.223 -4.142 -2.954 -4.145 -3.335 -5.816 -1.694 -3.965 -3.115 -3.180 -4.213 -2.189 -3.377 -0.896 1.107 1.184 -1.596 -2.850 -4.296 -5.485 -4.038 -5.630 -4.796 -4.624 -8.112 -1.768 -5.611 -4.473 -4.605 -3.523 -4.969 -1.482 1.126 2.190 -1.062 -3.903 -5.572 1.7E-4 3.2E-4 -9.6E-5 2.5E-4 4.2E-4 7.8E-5 1.2E-4 -3.8E-4 -3.9E-4 -1.5E-3 -1.5E-3 -9.1E-6 -2.1E-4 -2.8E-4 -3.0E-4 -3.5E-4 2.1E-4 6.0E-4 3.5E-4 -1.2E-4 5.0E-4 8.5E-4 3.2E-4 -2.3E-5 -2.9E-6 -2.9E-4 -3.2E-4 -9.7E-4 -9.7E-4 4.1E-5 -3.4E-4 -4.6E-4 -6.8E-4 4.2E-4 7.9E-4 1.0E-3 6.6E-4 9.2E-4 4.9E-4 1.5E-3 8.4E-4 6.9E-4 1.3E-4 1.7E-4 -3.5E-4 1.7E-4 5.4E-4 -5.1E-4 -6.9E-4 -1.2E-3 -1.1E-3 7.7E-4 1.3E-3 1.7E-3 1.1E-3 1.6E-3 -2.9E-4 9.3E-4 2.6E-3 1.3E-3 1.3E-3 4.5E-4 5.4E-4 4.3E-4 9.6E-4 -7.2E-4 -9.3E-4 -2.0E-3 -1.7E-3 1.3E-3 2.0E-3 17 10 1 10 11 0 11 10 1 10 11 1 11 10 1 9 11 1 10 10 2 9 11 1 10 10 2 9 11 2 10 10 2 8 11 3 9 10 2 8 11 2 9 10 3 8 11 2 9 10 3 8 11 3 9 10 3 7 11 2 10 10 3 7 11 3 8 10 4 7 11 4 8 10 4 6 11 4 7 10 5 6 11 5 7 10 5 5 11 5 6 10 6 5 11 6 6 10 6 4 11 6 5 10 7 4 11 7 5 10 7 3 11 7 4 10 8 3 11 8 4 10 8 2 11 8 3 10 9 2 11 9 3 10 9 1 11 9 2 10 10 1 11 10 2 10 10 0 11 10 1 11 0 11 11 1 10 11 1 11 11 2 10 11 1 10 11 2 9 11 2 10 11 3 9 11 2 9 11 3 8 11 3 9 11 4 8 11 3 8 11 4 7 11 0 11 12 1 12 11 0 11 12 0 12 11 1 11 12 0 12 11 1 11 12 1 12 11 2 10 12 1 11 11 2 10 12 2 11 11 3 9 12 3 10 11 3 9 12 2 10 11 3 8 12 2 11 11 3 8 12 3 9 11 4 8 12 4 9 11 4 7 12 4 8 11 5 7 12 5 8 11 5 6 12 5 7 11 6 6 12 6 7 11 6 5 12 6 6 11 7 5 12 7 6 11 7 4 12 7 5 12 5 8 11 6 5 12 5 7 11 6 6 12 0 12 12 1 11 12 1 12 12 2 11 12 1 11 12 2 10 12 2 11 12 3 10 12 2 10 12 3 9 12 3 10 12 4 9 12 3 9 12 4 8 12 1 12 13 0 13 12 3 10 13 2 11 12 3 9 13 2 12 13 0 13 13 1 12 13 1 13 13 2 12 13 1 12 13 2 11 13 2 12 13 3 11 13 2 11 13 3 10 13 3 11 13 4 10 13 3 10 13 4 9 13 2 12 14 1 13 13 3 11 14 2 12 61184.890 64277.060 67615.150 46679.900 66101.950 112627.750 67525.710 21422.210 66523.660 16256.650 66670.730 66492.840 66497.210 66452.540 66452.640 66431.210 66431.210 66419.120 66419.120 66412.050 66412.050 66408.040 66408.040 66405.660 66405.660 23663.270 39992.960 24387.740 50067.430 45448.520 67930.960 67594.490 73153.210 70641.320 67549.090 70060.890 54214.730 72052.280 72583.750 28695.430 21637.780 72809.270 72558.040 72567.130 72507.030 72507.230 72479.400 72479.400 72463.000 72463.000 34417.510 34417.210 26658.670 41984.020 24548.300 50598.930 44460.620 67905.250 67352.520 73821.110 36177.360 26816.510 29945.580 44137.340 24993.500 51252.660 43369.030 67891.520 67023.270 69355.630 43856.340 0.202 -0.005 0.081 -0.143 -0.055 0.335 -0.128 0.149 0.023 0.126 -0.087 0.408 -0.309 -0.058 -0.043 0.004 0.003 -0.093 -0.093 -0.150 -0.150 -0.077 -0.077 -0.250 -0.250 0.026 0.132 -0.073 0.002 0.079 -0.435 0.399 -0.105 -0.010 0.137 -0.048 -0.051 0.054 0.120 -0.247 -0.154 0.004 0.237 -0.168 -0.099 -0.094 0.257 0.255 -0.297 -0.297 0.328 0.361 0.014 -0.096 -0.024 0.098 0.167 -0.318 0.397 0.104 0.134 0.009 -0.051 -0.050 -0.037 0.046 0.081 -0.199 0.270 0.362 0.031 0.10 0.15 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.15 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.20 0.20 0.15 0.10 0.10 0.10 0.10 0.20 0.15 0.10 0.15 0.10 0.15 0.10 0.15 0.10 0.10 0.15 0.10 0.15 0.10 0.15 0.15 0.20 0.20 0.20 0.20 0.20 0.20 0.10 0.15 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.15 0.10 1.6 -0.0 0.6 -1.1 -0.4 1.8 -0.7 1.2 0.2 1.0 -0.7 2.1 -1.6 -0.3 -0.2 0.0 0.0 -0.7 -0.7 -1.2 -1.2 -0.4 -0.4 -1.0 -1.0 0.1 1.0 -0.6 0.0 0.6 -1.7 2.1 -0.8 -0.1 1.1 -0.3 -0.4 0.3 0.9 -1.9 -0.8 0.0 1.2 -1.3 -0.5 -0.5 1.0 1.0 -1.2 -1.2 1.3 1.4 0.1 -0.5 -0.2 0.8 1.3 -1.7 2.1 0.8 1.1 0.1 -0.4 -0.3 -0.3 0.4 0.6 -1.6 2.1 1.9 0.2 -7.018 -5.349 -7.395 -10.883 -6.188 -3.712 -7.641 -10.078 -6.149 -6.016 -6.397 -5.451 -5.464 -4.507 -4.507 -3.377 -3.377 -2.057 -2.057 -0.539 -0.539 1.177 1.177 3.095 3.095 -5.347 -2.320 0.880 0.114 3.434 -0.365 0.109 -5.238 -7.074 -8.743 -6.906 -14.140 -8.045 -8.172 -14.009 -7.663 -8.612 -7.436 -7.463 -6.391 -6.391 -5.148 -5.148 -3.701 -3.701 -4.603 -4.601 -7.717 -3.458 0.245 -0.014 4.902 0.371 1.259 -10.669 -18.781 -9.264 -10.661 -4.943 -0.923 -0.370 6.539 1.123 2.695 -22.039 -24.454 2.6E-3 1.9E-3 2.5E-3 4.2E-3 1.6E-3 -1.1E-3 2.3E-3 4.4E-3 1.0E-3 2.8E-3 1.2E-3 5.1E-5 6.9E-5 -9.6E-4 -9.6E-4 -1.8E-3 -1.8E-3 -2.2E-3 -2.2E-3 -1.9E-3 -1.9E-3 -4.9E-4 -4.9E-4 2.3E-3 2.3E-3 8.9E-4 -9.5E-4 -1.2E-3 -2.0E-3 -3.1E-3 -2.6E-3 -3.0E-3 2.2E-3 3.1E-3 3.8E-3 2.9E-3 6.4E-3 2.7E-3 1.9E-3 7.1E-3 4.3E-3 2.2E-3 6.1E-4 6.5E-4 -8.5E-4 -8.5E-4 -2.2E-3 -2.2E-3 -3.1E-3 -3.1E-3 -1.8E-3 -1.8E-3 1.6E-3 -1.2E-3 -1.3E-3 -2.8E-3 -4.6E-3 -3.9E-3 -4.5E-3 5.4E-3 0.011 6.2E-3 2.7E-3 -1.4E-3 -1.1E-3 -3.7E-3 -6.5E-3 -5.6E-3 -6.7E-3 0.013 0.016 18 13 3 10 14 2 13 13 4 10 14 3 11 13 4 9 14 3 12 14 0 14 14 1 13 14 1 14 14 1 13 14 1 14 14 2 13 14 1 13 14 2 12 14 2 13 14 3 12 14 2 12 14 3 11 14 3 11 14 4 10 14 0 14 15 1 15 14 1 13 15 2 14 14 3 12 15 2 13 14 3 11 15 2 14 14 4 11 15 3 12 14 4 10 15 3 13 15 5 10 14 6 9 15 6 10 14 7 7 15 6 9 14 7 8 15 8 8 14 9 5 15 8 7 14 9 6 15 10 6 14 11 3 15 10 5 14 11 4 15 0 15 15 1 14 15 1 15 15 2 14 15 1 14 15 2 13 15 2 14 15 2 13 15 2 14 15 3 13 15 2 13 15 3 12 15 3 13 15 4 12 15 3 12 15 4 11 15 3 12 16 2 15 15 4 12 16 3 13 15 4 11 16 3 14 16 6 11 15 7 8 16 6 10 15 7 9 16 0 16 16 1 15 16 1 16 16 2 15 16 1 15 16 2 14 16 2 15 16 2 14 16 2 15 16 3 14 16 2 14 16 3 13 16 3 14 16 4 13 16 3 13 16 4 12 16 1 15 17 2 16 16 4 13 17 3 14 16 4 12 17 3 15 16 5 12 17 4 13 17 6 12 16 7 9 17 6 11 16 7 10 17 9 9 16 10 6 17 9 8 16 10 7 17 0 17 17 1 16 17 1 17 17 2 16 17 1 16 17 2 15 17 2 16 17 2 15 17 2 16 17 3 15 17 2 15 17 3 14 17 3 15 17 4 14 17 3 14 17 4 13 17 3 15 18 2 16 17 3 14 18 2 17 17 4 14 18 3 15 17 5 13 18 4 14 17 5 12 18 4 15 18 6 13 17 7 10 18 6 12 17 7 11 18 7 12 17 8 9 18 7 11 17 8 10 18 9 10 17 10 7 18 9 9 17 10 8 31750.930 18179.600 16768.190 33489.180 31894.160 46446.660 25753.640 52040.370 42215.380 66586.560 88949.350 104365.360 51716.760 36396.140 24869.420 22782.170 16120.000 35700.960 35700.960 74695.090 74695.090 113596.850 113596.850 37246.060 48905.020 26854.600 13944.660 52972.290 41050.620 67934.670 66021.770 40705.050 31736.130 28740.600 29610.800 29610.800 41168.220 51503.250 28317.710 17010.410 54057.530 39932.270 68012.630 65309.670 112879.160 38805.970 34622.150 16205.920 23510.200 23510.000 82047.730 82047.730 45206.240 54231.910 30158.760 20383.610 55302.660 38920.780 68144.720 64434.680 76168.930 48123.220 46100.700 22567.220 22103.840 17398.470 17398.470 36982.820 36982.820 75989.710 75989.710 0.024 -0.347 -0.079 -0.011 0.198 -0.114 -0.015 0.008 0.024 0.100 -0.109 0.156 -0.049 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48 47 47 46 47 46 44 43 52 51 50 49 49 48 47 46 46 45 50 49 49 48 48 47 51 50 50 49 49 48 54 53 52 51 51 50 50 49 49 48 48 47 47 46 52 51 51 50 49 48 53 52 65 65 65 64 64 64 64 66 66 66 66 66 66 65 65 65 65 67 67 67 67 67 67 66 66 66 66 68 68 68 68 68 68 68 68 67 67 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 71 71 70 70 70 70 70 70 72 72 72 72 71 71 73 73 18 19 19 23 23 24 24 17 17 18 18 19 19 22 22 23 23 17 17 18 18 19 19 22 22 25 25 15 15 17 17 18 18 20 20 24 24 18 18 19 19 20 20 18 18 19 19 20 20 16 16 18 18 19 19 20 20 24 24 25 25 26 26 19 19 20 20 25 25 19 19 48 46 47 41 42 40 41 49 50 48 49 47 48 43 44 42 43 50 51 49 50 48 49 44 45 41 42 53 54 51 52 50 51 48 49 43 44 51 52 50 51 49 50 52 53 51 52 50 51 55 56 53 54 52 53 51 52 46 47 45 46 44 45 53 54 52 53 46 47 54 55 33898.360 14169.750 14169.750 44593.700 44593.700 64074.500 64074.500 59863.810 59863.810 40008.720 40008.720 20257.650 20257.650 19010.910 19010.910 38553.130 38553.130 66008.200 66008.200 46123.930 46123.930 26348.730 26348.730 12954.630 12954.630 71473.080 71473.080 112476.970 112476.970 72157.360 72157.360 52243.420 52243.420 12736.040 12736.040 45983.060 45983.060 58367.440 58367.440 38542.340 38542.340 18812.890 18812.890 64496.510 64496.510 44644.680 44644.680 24893.660 24893.660 110831.630 110831.630 70630.850 70630.850 50750.920 50750.920 30977.040 30977.040 27882.150 27882.150 47384.410 47384.410 66840.250 66840.250 56861.440 56861.440 37063.710 37063.710 41360.140 41360.140 62975.900 62975.900 0.047 0.206 0.206 0.198 0.198 -0.138 -0.138 0.052 0.052 -0.196 -0.196 0.133 0.133 0.244 0.244 0.335 0.335 0.332 0.332 0.035 0.035 -0.156 -0.156 -0.271 -0.271 0.109 0.109 0.048 0.051 -0.432 -0.432 0.008 0.008 0.228 0.228 -0.016 -0.016 -0.190 -0.190 0.005 0.005 -0.398 -0.398 -0.205 -0.205 0.000 0.000 -0.029 -0.029 0.034 0.035 0.011 0.011 -0.033 -0.033 -0.088 -0.088 0.360 0.360 0.214 0.214 0.349 0.349 0.146 0.146 -0.007 -0.007 0.077 0.077 0.053 0.053 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.20 0.20 0.10 0.10 0.10 0.10 0.20 0.20 0.20 0.20 0.15 0.15 0.10 0.10 0.20 0.20 0.15 0.15 0.10 0.10 0.10 0.10 0.20 0.20 0.10 0.10 0.20 0.20 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.2 1.6 1.6 1.0 1.0 -1.1 -1.1 0.2 0.2 -1.5 -1.5 1.1 1.1 1.0 1.0 1.3 1.3 1.7 1.7 0.3 0.3 -0.6 -0.6 -1.4 -1.4 0.9 0.9 0.4 0.4 -1.7 -1.7 0.1 0.1 0.9 0.9 -0.1 -0.1 -1.0 -1.0 0.0 0.0 -2.1 -2.1 -1.6 -1.6 0.0 0.0 -0.2 -0.2 0.3 0.3 0.1 0.1 -0.3 -0.3 -0.7 -0.7 1.9 1.9 1.7 1.7 1.8 1.8 1.2 1.2 -0.1 -0.1 0.6 0.6 0.4 0.4 -1337.281 -1229.326 -1229.326 832.264 832.264 672.275 672.275 -1526.858 -1526.858 -1428.832 -1428.832 -1320.768 -1320.768 1069.531 1069.531 924.255 924.255 -1621.640 -1621.640 -1523.193 -1523.193 -1414.961 -1414.961 1163.904 1163.904 685.246 685.246 -1896.412 -1896.411 -1719.377 -1719.377 -1620.422 -1620.422 -1392.552 -1392.552 957.306 957.306 -1720.577 -1720.577 -1611.810 -1611.810 -1492.324 -1492.324 -1823.717 -1823.717 -1714.574 -1714.574 -1594.952 -1594.952 -2125.660 -2125.660 -1929.905 -1929.905 -1820.304 -1820.304 -1700.484 -1700.484 1266.783 1266.783 1093.929 1093.929 905.394 905.394 -1929.058 -1929.058 -1808.974 -1808.974 1203.051 1203.051 -2040.891 -2040.891 22.924 21.771 21.771 -17.892 -17.892 -16.493 -16.493 26.192 26.192 25.074 25.074 23.873 23.873 -21.235 -21.235 -19.815 -19.815 28.536 28.536 27.373 27.373 26.123 26.123 -23.370 -23.370 -18.746 -18.746 33.217 33.217 31.036 31.036 29.826 29.826 27.134 27.134 -22.480 -22.480 32.442 32.442 31.090 31.090 29.643 29.643 35.227 35.227 33.823 33.823 32.319 32.319 40.822 40.822 38.190 38.190 36.732 36.732 35.170 35.170 -29.891 -29.891 -27.965 -27.965 -25.981 -25.981 39.825 39.825 38.204 38.204 -30.701 -30.701 43.111 43.111 30 73 73 73 73 73 73 74 74 74 74 74 74 74 74 75 75 75 75 75 75 76 76 76 76 76 76 77 77 77 77 77 77 77 77 78 78 79 79 80 80 80 80 80 80 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 84 86 86 86 86 86 86 88 19 19 20 20 22 22 25 25 20 20 22 22 23 23 27 27 20 20 21 21 24 24 29 29 22 22 25 25 26 26 19 19 23 23 22 22 24 24 26 26 27 27 20 20 27 27 23 23 26 26 23 23 25 25 21 21 24 24 25 25 28 28 26 26 29 29 24 24 25 25 30 55 54 54 53 52 51 50 49 55 54 53 52 52 51 49 48 56 55 55 54 53 52 48 47 55 54 53 52 52 51 59 58 55 54 57 56 56 55 55 54 54 53 61 60 55 54 59 58 57 56 60 59 58 57 63 62 60 59 59 58 57 56 59 58 58 57 63 62 62 61 59 74 74 74 74 74 74 73 73 75 75 75 75 75 75 74 74 76 76 76 76 75 75 75 75 77 77 76 76 76 76 78 78 78 78 79 79 80 80 79 79 79 79 81 81 80 80 82 82 81 81 83 83 83 83 84 84 84 84 84 84 83 83 85 85 85 85 87 87 87 87 87 18 18 19 19 21 21 26 26 19 19 21 21 22 22 28 28 19 19 20 20 25 25 30 30 21 21 26 26 27 27 18 18 22 22 21 21 23 23 27 27 28 28 19 19 28 28 22 22 27 27 22 22 24 24 20 20 23 23 24 24 29 29 25 25 30 30 23 23 24 24 31 56 57 55 56 53 54 47 48 56 57 54 55 53 54 46 47 57 58 56 57 50 51 45 46 56 57 50 51 49 50 60 61 56 57 58 59 57 58 52 53 51 52 62 63 52 53 60 61 54 55 61 62 59 60 64 65 61 62 60 61 54 55 60 61 55 56 64 65 63 64 56 89065.250 89065.250 69094.490 69094.490 29497.860 29497.860 48797.250 48797.250 75218.250 75218.250 35572.390 35572.390 15886.280 15886.280 81643.250 81643.250 81346.240 81346.240 61443.890 61443.890 17253.900 17253.900 114363.070 114363.070 47730.120 47730.120 30749.710 30749.710 50222.760 50222.760 113726.050 113726.050 34067.460 34067.460 59900.050 59900.050 26497.990 26497.990 32203.170 32203.170 51661.400 51661.400 112061.970 112061.970 45664.640 45664.640 58342.370 58342.370 20187.750 20187.750 64417.590 64417.590 24976.270 24976.270 110393.010 110393.010 50712.540 50712.540 31014.430 31014.430 47126.270 47126.270 17414.490 17414.490 54578.710 54578.710 68896.200 68896.200 49139.920 49139.920 62024.220 0.042 0.042 -0.267 -0.267 0.215 0.215 -0.065 -0.065 0.077 0.077 0.095 0.095 0.219 0.219 0.245 0.245 -0.007 -0.007 -0.043 -0.043 -0.265 -0.265 -0.189 -0.189 0.046 0.046 0.288 0.288 -0.114 -0.114 0.068 0.068 0.080 0.080 0.200 0.200 0.300 0.300 -0.017 -0.017 0.101 0.101 -0.095 -0.095 -0.022 -0.022 -0.263 -0.263 0.058 0.058 -0.439 -0.439 0.178 0.178 -0.099 -0.099 0.100 0.100 -0.201 -0.201 0.062 0.062 0.186 0.186 0.312 0.312 -0.170 -0.170 -0.233 -0.233 -0.238 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.30 0.30 0.20 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.20 0.20 0.15 0.15 0.20 0.20 0.15 0.15 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.20 0.20 0.15 0.15 0.20 0.20 0.10 0.3 0.3 -2.1 -2.1 1.7 1.7 -0.3 -0.3 0.6 0.6 0.2 0.2 0.9 0.9 2.0 2.0 -0.1 -0.1 -0.3 -0.3 -1.4 -1.4 -1.8 -1.8 0.4 0.4 2.3 2.3 -0.9 -0.9 0.6 0.6 0.4 0.4 1.6 1.6 1.6 1.6 -0.1 -0.1 0.8 0.8 -0.5 -0.5 -0.2 -0.2 -1.0 -1.0 0.3 0.3 -1.7 -1.7 0.9 0.9 -0.9 -0.9 0.8 0.8 -1.1 -1.1 0.5 0.5 1.0 1.0 1.2 1.2 -0.9 -0.9 -0.9 -0.9 -2.0 -2267.388 -2267.388 -2155.865 -2155.865 -1903.289 -1903.289 1242.578 1242.578 -2274.039 -2274.039 -2020.744 -2020.744 -1876.709 -1876.709 937.254 937.254 -2395.475 -2395.475 -2273.573 -2273.573 1668.558 1668.558 565.372 565.372 -2265.027 -2265.027 1606.066 1606.066 1403.681 1403.681 -2764.031 -2764.031 -2247.530 -2247.530 -2522.160 -2522.160 -2353.380 -2353.380 1795.641 1795.641 1577.658 1577.658 -3053.863 -3053.863 1714.950 1714.950 -2787.039 -2787.039 2072.586 2072.586 -2930.309 -2930.309 -2601.458 -2601.458 -3361.813 -3361.813 -2918.749 -2918.749 -2747.724 -2747.724 1912.234 1912.234 -2712.339 -2712.339 1965.844 1965.844 -3378.784 -3378.784 -3207.036 -3207.036 2015.927 48.226 48.226 46.598 46.598 42.994 42.994 -34.472 -34.472 50.294 50.294 46.560 46.560 44.509 44.509 -32.751 -32.751 54.209 54.209 52.339 52.339 -43.604 -43.604 -30.617 -30.617 54.349 54.349 -44.797 -44.797 -42.136 -42.136 64.618 64.618 56.313 56.313 63.076 63.076 62.796 62.796 -54.205 -54.205 -51.106 -51.106 77.406 77.406 -55.510 -55.510 75.498 75.498 -63.527 -63.527 80.977 80.977 75.111 75.111 92.127 92.127 83.810 83.810 80.695 80.695 -66.643 -66.643 83.189 83.189 -73.615 -73.615 102.725 102.725 99.308 99.308 -81.127 31 88 88 88 90 90 30 31 31 31 31 58 58 57 60 59 87 87 87 89 89 31 32 32 32 32 rms deviation: 57 55 56 57 58 62024.220 81379.590 81379.590 69464.520 69464.520 -0.238 -0.077 -0.077 0.138 0.138 0.10 0.10 0.10 0.20 0.20 -2.0 -0.7 -0.7 0.6 0.6 2015.927 1727.821 1727.821 2062.182 2062.182 -81.127 -76.443 -76.443 -89.207 -89.207 1.2739 Rotational constants (MHz) and kappa: 12745.93459 3175.40028 2858.349082 -0.93586883 +0.0019 0.00050 0.00052 0.00000006 Inertial constants and defect (uÅ**2): 39.65021730 159.154447 176.8080321 +0.0000060 0.000025 0.000032 Quartic distortion constants: 1.298414 -4.55346 26.34403 +0.00040 0.0039 0.0023 -0.2155925 -0.01210514 0.00013 0.000059 Sextic distortion constants: 0.00260776 -0.0351644 0.0841298 +- 0.00010 0.0020 0.0022 +- 0.00009470 0.000046 -21.99663 0.00002 -0.108193 0.0055 0.00039781 0.000067 0.00002692 0.000011 Significant Digits and Correlation Matrix: 10 -0.031 0.053 -0.131 -0.196 -0.150 0.079 -0.599 7 0.903 9 0.896 0.855 10 0.625 0.620 0.731 7 0.579 0.572 0.638 0.978 6 0.121 -0.016 -0.006 -0.420 -0.539 7 0.067 -0.163 0.312 0.264 0.166 0.016 7 0.380 0.351 0.520 0.885 0.875 -0.467 0.373 -0.272 6 0.334 0.355 0.415 0.824 0.853 -0.509 0.088 -0.063 0.943 6 0.324 0.179 0.469 0.570 0.509 -0.208 0.757 -0.563 0.581 0.296 6 -0.014 0.100 -0.102 0.030 0.074 0.044 -0.581 0.448 0.088 0.372 -0.741 6 -0.068 0.117 -0.256 -0.223 -0.135 0.002 -0.932 0.718 -0.319 -0.004 -0.821 0.702 5 0.030 -0.056 0.120 0.161 0.113 -0.050 0.597 -0.954 0.263 0.041 0.584 -0.477 -0.759 4 0.004 0.042 -0.028 -0.047 -0.024 -0.021 -0.251 0.608 -0.160 -0.089 -0.181 0.080 0.326 -0.728 4 32 Table 6S. Microwave Spectrum of the First Excited State of the Torsion of the CH2F Group of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: 754 Transition 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 0 1 0 1 1 2 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 2 2 3 3 4 4 1 0 1 1 1 1 1 2 2 3 3 4 4 5 5 0 1 1 0 0 1 1 1 1 1 2 2 2 3 0 1 1 1 0 2 2 1 1 2 3 3 3 3 2 2 2 1 4 4 4 4 4 3 3 3 2 2 1 1 0 4 5 5 5 5 4 4 4 3 3 2 2 1 1 0 6 6 5 6 6 6 6 6 5 5 5 5 4 4 7 7 6 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 0 1 0 1 1 2 2 1 0 1 0 2 1 2 2 1 0 0 2 1 2 1 2 2 3 3 4 4 2 0 0 2 1 2 1 2 2 3 3 4 4 5 5 1 2 2 1 0 0 2 1 2 1 1 2 2 3 1 2 2 obs. frequency 2 1 3 3 2 2 1 4 4 4 4 3 3 3 2 5 5 5 3 5 4 4 4 3 3 2 2 1 3 6 6 4 6 5 5 5 4 4 3 3 2 2 1 5 5 4 7 7 7 5 7 6 6 6 6 5 5 6 6 5 12074.660 12398.850 18092.430 17644.150 18593.030 18123.960 28133.410 32281.210 24087.140 23516.600 15322.890 52252.880 24781.590 24158.800 24235.880 37575.580 30051.790 21858.050 61093.020 29381.910 57659.780 30961.340 30188.530 30342.040 30231.360 30233.600 30223.590 30223.590 26968.950 35979.730 28455.870 68188.910 35238.320 62910.320 37129.750 36211.470 36477.720 36286.360 36292.250 36273.260 36273.260 36267.070 36267.070 13416.570 32414.610 26316.680 47867.490 41867.060 35084.620 75596.840 41085.190 68007.130 43284.480 17504.050 42226.780 42646.080 42344.090 14834.150 33555.860 25678.240 obs.- weight calc. 0.038 0.044 -0.067 0.026 -0.179 0.359 0.186 0.169 -0.094 -0.003 0.093 -0.224 0.143 0.177 -0.005 -0.034 0.089 0.155 0.171 0.103 -0.232 0.158 0.176 0.017 0.119 -0.132 0.218 0.206 0.446 -0.033 0.020 0.096 -0.027 0.008 -0.087 -0.013 -0.052 0.347 -0.397 -0.108 -0.162 0.152 0.152 0.044 0.107 0.241 -0.104 0.031 0.088 0.234 0.093 -0.055 -0.049 -0.004 0.070 -0.059 -0.324 0.125 -0.256 0.191 0.10 0.10 0.10 0.15 0.15 0.15 0.20 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.20 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.10 0.15 0.10 0.10 0.10 0.20 0.10 0.10 0.10 t 0.3 0.4 -0.5 0.1 -1.0 1.9 0.7 1.4 -0.8 -0.0 0.8 -1.2 1.2 1.4 -0.0 -0.3 0.7 1.3 1.4 0.8 -1.9 1.3 1.4 0.1 1.0 -1.1 0.9 0.8 1.8 -0.3 0.2 0.8 -0.2 0.1 -0.7 -0.1 -0.4 1.9 -2.1 -0.9 -1.3 1.2 1.2 0.4 0.9 2.0 -0.8 0.2 0.7 1.3 0.8 -0.4 -0.3 -0.0 0.6 -0.5 -1.3 1.0 -2.1 1.5 distortion corrections total higher -0.042 -0.030 -0.139 -0.090 -0.137 -0.028 -0.191 -0.181 -0.325 -0.240 -0.384 -0.368 -0.352 -0.183 -0.199 -0.349 -0.622 -0.766 -0.716 -0.493 -0.476 -0.710 -0.460 -0.504 -0.240 -0.241 0.089 0.089 0.169 -1.049 -1.322 -1.213 -0.871 -0.654 -1.243 -0.888 -0.991 -0.639 -0.644 -0.243 -0.243 0.265 0.265 -0.313 -0.175 0.421 -0.945 -1.620 -2.071 -2.047 -1.396 -0.907 -1.982 -2.572 -1.497 -1.704 -1.232 -0.675 -0.276 0.699 5.4E-7 1.8E-7 3.9E-6 4.0E-7 2.7E-6 5.4E-7 -4.9E-6 1.2E-6 1.6E-5 5.4E-6 2.0E-5 -5.4E-6 1.5E-5 -4.2E-7 4.1E-7 7.8E-6 4.6E-5 6.1E-5 5.6E-6 2.2E-5 -1.1E-5 5.1E-5 8.8E-6 1.3E-5 -1.9E-6 -1.8E-6 5.5E-5 5.5E-5 -5.7E-5 1.1E-4 1.5E-4 4.2E-5 6.3E-5 -1.7E-5 1.3E-4 4.5E-5 5.9E-5 -2.1E-6 -1.6E-6 1.5E-5 1.5E-5 1.9E-4 1.9E-4 2.6E-5 -4.1E-5 -1.3E-4 6.2E-5 2.3E-4 3.1E-4 1.5E-4 1.5E-4 -1.9E-5 3.0E-4 4.5E-4 1.3E-4 1.7E-4 3.4E-5 9.6E-5 -5.6E-5 -2.5E-4 33 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 0 0 1 1 1 1 2 2 2 3 0 1 1 2 0 0 1 1 1 2 2 2 2 3 3 0 1 1 2 0 0 1 1 1 2 2 2 3 3 3 0 1 1 2 0 0 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 0 1 1 2 2 5 7 7 7 7 6 6 6 5 5 5 8 8 7 6 8 8 8 8 7 7 7 6 6 6 5 9 9 8 7 9 9 9 9 8 8 8 7 7 7 6 10 10 9 8 10 10 10 9 9 9 8 8 8 7 7 7 6 6 5 5 4 4 3 2 1 11 11 10 10 9 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 1 0 0 1 2 1 2 1 2 3 1 2 2 3 1 0 0 1 1 1 2 1 2 3 3 1 2 2 3 1 0 0 1 1 1 2 2 2 3 3 1 2 2 3 1 0 1 1 1 2 1 2 3 2 3 4 4 5 5 6 6 7 7 9 9 1 2 2 3 3 4 8 8 8 8 7 7 7 8 6 6 7 7 6 5 9 9 9 9 8 8 8 9 7 7 6 8 8 7 6 10 10 10 10 9 9 9 8 8 8 7 9 9 8 7 11 11 11 10 10 10 11 9 9 10 8 8 7 7 6 6 5 5 4 3 2 10 10 9 9 8 47727.710 52921.620 47711.620 41711.140 46921.300 72955.520 49422.070 48232.680 12409.480 48847.470 48406.260 16544.340 34867.550 25103.500 47316.280 57956.470 53514.880 48304.870 52746.210 55538.670 32005.210 54228.560 16308.490 55079.210 54471.410 54524.770 18568.140 36349.820 24644.380 46762.140 63001.320 59280.980 54839.520 58559.850 61630.730 39407.200 60212.400 61335.640 14682.110 60537.980 60629.700 20917.760 38002.290 24349.430 46056.110 68082.820 65017.080 64362.260 67692.930 46887.590 66183.720 22815.930 67607.810 66605.680 16583.670 66753.340 66574.760 66579.370 66534.680 66534.680 66513.410 66513.410 66501.360 66501.360 66490.410 66490.410 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177.759 -0.498 -0.498 0.612 -0.774 1.415 1.396 1.197 1.196 -0.855 -0.855 -0.734 -0.734 -0.618 -0.618 -0.514 -0.514 1.050 0.886 -0.757 1.284 1.284 -1.027 -1.027 -0.637 -0.637 1.211 -0.688 1.292 -1.074 -1.074 -0.925 -0.925 -0.657 -0.657 1.309 1.585 -0.558 1.675 2.041 2.035 1.754 1.754 -1.116 -1.116 -0.954 -0.954 2.003 -0.353 -0.374 2.034 2.034 1.871 1.871 -1.519 -1.519 -0.830 -0.830 2.458 -0.062 2.346 2.346 -1.786 -1.786 -1.584 -1.584 0.326 2.503 2.503 2.300 2.300 -1.641 40 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 49 49 15 4 11 11 12 12 14 14 16 16 4 11 11 12 12 14 14 16 16 4 5 6 11 11 12 12 13 13 16 16 17 17 4 5 12 12 13 13 14 14 15 15 16 16 5 6 12 12 13 13 16 16 5 10 10 13 13 14 14 17 17 18 18 4 5 14 14 15 15 16 16 27 38 32 31 31 30 30 29 28 27 39 33 32 32 31 31 30 29 28 40 39 39 34 33 33 32 32 31 30 29 29 28 41 40 34 33 33 32 32 31 32 31 31 30 41 40 35 34 34 33 32 31 42 38 37 35 34 34 33 32 31 31 30 44 43 35 34 34 33 34 33 41 42 43 43 43 43 42 42 42 42 43 44 44 44 44 43 43 43 43 44 44 44 45 45 45 45 45 45 44 44 44 44 45 45 46 46 46 46 46 46 45 45 45 45 46 46 47 47 47 47 46 46 47 48 48 48 48 48 48 47 47 47 47 48 48 49 49 49 49 48 48 16 5 10 10 11 11 15 15 17 17 5 10 10 11 11 15 15 17 17 5 6 6 10 10 11 11 12 12 17 17 18 18 5 6 11 11 12 12 13 13 16 16 17 17 6 7 11 11 12 12 17 17 6 9 9 12 12 13 13 18 18 19 19 5 6 13 13 14 14 17 17 26 37 33 34 32 33 27 28 25 26 38 34 35 33 34 28 29 26 27 39 38 38 35 36 34 35 33 34 27 28 26 27 40 39 35 36 34 35 33 34 29 30 28 29 40 39 36 37 35 36 29 30 41 39 40 36 37 35 36 29 30 28 29 43 42 36 37 35 36 31 32 45482.690 62567.190 59053.290 59052.990 39077.500 39077.500 19907.510 19907.510 58832.260 58832.260 64461.500 65318.550 65318.550 45282.290 45282.290 13799.720 13799.720 52756.390 52756.390 66893.860 74745.130 12893.450 71600.490 71599.690 51498.080 51498.080 31630.400 31630.400 46677.800 46677.800 66094.620 66094.620 69849.340 73200.760 57726.190 57726.190 37810.080 37810.080 18061.820 18061.820 21114.900 21114.900 40595.970 40595.970 72047.440 103827.750 63967.630 63967.630 43998.890 43998.890 34511.440 34511.440 71343.200 111400.240 111351.910 50197.720 50197.720 30371.860 30371.860 47880.590 47880.590 67291.550 67291.550 81528.270 71136.220 36538.340 36538.340 16817.820 16817.820 22331.180 22331.180 0.437 0.042 0.243 0.268 0.131 0.143 0.081 0.081 0.113 0.113 -0.021 -0.273 0.239 0.257 0.277 0.043 0.043 0.059 0.059 0.197 -0.101 -0.024 -0.113 -0.116 -0.129 -0.097 0.050 0.051 0.155 0.155 -0.415 -0.415 -0.014 -0.128 -0.285 -0.233 0.218 0.220 0.043 0.043 0.014 0.014 0.031 0.031 -0.023 -0.010 0.196 0.279 0.128 0.131 0.379 0.379 0.078 0.012 -0.135 0.227 0.232 0.065 0.065 -0.028 -0.028 0.083 0.083 0.037 0.055 0.074 0.074 0.044 0.044 0.030 0.030 0.15 0.10 0.15 0.15 0.20 0.20 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.20 0.20 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.15 0.15 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.20 0.20 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 2.4 0.4 1.3 1.4 0.5 0.6 0.7 0.7 0.6 0.6 -0.2 -2.2 2.0 1.0 1.1 0.3 0.3 0.5 0.5 1.1 -0.6 -0.2 -0.9 -0.5 -1.1 -0.8 0.4 0.4 1.3 1.3 -2.2 -2.2 -0.1 -1.1 -2.3 -1.9 1.8 1.8 0.2 0.2 0.1 0.1 0.2 0.2 -0.1 -0.1 1.6 2.3 1.0 1.1 1.5 1.5 0.4 0.1 -1.1 1.8 1.9 0.5 0.5 -0.2 -0.2 0.7 0.7 0.4 0.3 0.6 0.6 0.4 0.4 0.2 0.2 177.759 -171.596 -471.535 -471.513 -434.232 -434.231 284.351 284.351 141.254 141.254 -258.214 -513.925 -513.889 -475.982 -475.980 325.910 325.910 183.275 183.275 -354.177 305.846 -400.466 -558.500 -558.441 -519.771 -519.768 -476.488 -476.488 227.125 227.125 140.651 140.651 -457.949 267.240 -565.673 -565.669 -521.945 -521.945 -472.088 -472.088 348.570 348.570 272.848 272.848 211.335 519.309 -613.765 -613.757 -569.482 -569.482 320.487 320.487 137.342 -751.535 -748.058 -619.165 -619.165 -568.784 -568.784 284.449 284.449 187.666 187.666 -792.482 44.888 -620.295 -620.295 -562.673 -562.673 421.696 421.696 -1.641 0.821 3.083 3.083 2.874 2.874 -2.183 -2.183 -1.693 -1.693 1.432 3.513 3.513 3.286 3.286 -2.538 -2.538 -2.001 -2.001 2.162 -2.592 2.743 3.989 3.989 3.742 3.742 3.486 3.486 -2.348 -2.348 -2.058 -2.058 3.011 -2.441 4.245 4.245 3.970 3.970 3.681 3.681 -3.061 -3.061 -2.739 -2.739 -2.135 -4.650 4.800 4.800 4.503 4.503 -3.176 -3.176 -1.650 6.096 6.069 5.089 5.089 4.756 4.756 -3.280 -3.280 -2.903 -2.903 6.172 -0.963 5.376 5.376 5.001 5.001 -4.202 -4.202 41 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 17 17 5 13 13 14 14 15 15 16 16 17 17 19 19 5 13 13 5 13 13 14 14 15 15 17 17 18 18 19 19 20 20 5 13 13 15 15 16 16 17 17 19 19 15 15 19 19 5 15 15 16 16 17 17 19 19 15 15 16 16 22 22 15 15 16 16 18 18 6 15 33 32 44 37 36 36 35 35 34 35 34 34 33 32 31 45 38 37 46 39 38 38 37 37 36 36 35 35 34 34 33 33 32 47 40 39 38 37 37 36 37 36 35 34 39 38 36 35 49 40 39 39 38 38 37 37 36 41 40 40 39 35 34 42 41 41 40 40 39 51 43 48 48 49 50 50 50 50 50 50 49 49 49 49 49 49 50 51 51 51 52 52 52 52 52 52 51 51 51 51 51 51 51 51 52 53 53 53 53 53 53 52 52 52 52 54 54 53 53 54 55 55 55 55 55 55 54 54 56 56 56 56 55 55 57 57 57 57 56 56 57 58 18 18 6 12 12 13 13 14 14 17 17 18 18 20 20 6 12 12 6 12 12 13 13 14 14 18 18 19 19 20 20 21 21 6 12 12 14 14 15 15 18 18 20 20 14 14 20 20 6 14 14 15 15 16 16 20 20 14 14 15 15 23 23 14 14 15 15 19 19 7 14 30 31 43 38 39 37 38 36 37 32 33 31 32 29 30 44 39 40 45 40 41 39 40 38 39 33 34 32 33 31 32 30 31 46 41 42 39 40 38 39 34 35 32 33 40 41 33 34 48 41 42 40 41 39 40 34 35 42 43 41 42 32 33 43 44 42 43 37 38 50 44 41804.370 41804.370 71464.570 62626.320 62626.320 42712.600 42712.600 22958.600 22958.600 16235.720 16235.720 35724.480 35724.480 74552.880 74552.880 72354.990 68857.230 68857.230 73824.130 75100.040 75100.040 55087.360 55087.360 35260.540 35260.540 23556.740 23556.740 43020.860 43020.860 62435.970 62435.970 81809.800 81809.800 75876.150 81355.330 81355.330 41421.540 41421.540 21696.000 21696.000 17468.230 17468.230 56374.600 56374.600 47590.340 47590.340 50311.680 50311.680 81687.880 53766.480 53766.480 33974.820 33974.820 14301.970 14301.970 44246.570 44246.570 59950.320 59950.320 40123.440 40123.440 96311.120 96311.120 66143.300 66143.300 46278.500 46278.500 12626.170 12626.170 81956.930 72344.170 0.379 0.379 0.139 0.006 0.019 -0.243 -0.243 -0.180 -0.180 -0.071 -0.071 -0.088 -0.088 0.117 0.117 -0.033 -0.146 -0.125 0.066 -0.178 -0.145 -0.419 -0.418 0.083 0.083 -0.047 -0.047 0.148 0.148 0.074 0.074 -0.097 -0.097 -0.100 -0.044 0.009 -0.165 -0.165 0.271 0.271 0.081 0.081 -0.175 -0.175 0.052 0.052 -0.055 -0.055 -0.040 -0.034 -0.034 0.027 0.027 0.039 0.039 -0.108 -0.108 -0.382 -0.382 0.049 0.049 -0.289 -0.289 0.122 0.123 0.135 0.135 -0.119 -0.119 0.062 -0.108 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.20 0.20 0.15 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 3.1 336.308 3.1 336.308 0.8 -65.997 0.0 -725.254 0.2 -725.253 -2.0 -673.996 -2.0 -673.996 -1.5 -616.186 -1.5 -616.186 -0.6 475.357 -0.6 475.357 -0.7 390.202 -0.7 390.202 1.0 186.025 1.0 186.025 -0.3 -194.848 -1.2 -781.808 -1.0 -781.806 0.6 -340.676 -1.5 -840.807 -1.2 -840.803 -2.3 -788.230 -2.3 -788.229 0.7 -729.817 0.7 -729.817 -0.3 504.275 -0.3 504.275 1.2 408.651 1.2 408.651 0.6 301.316 0.6 301.316 -0.8 181.484 -0.8 181.484 -0.6 -501.839 -0.4 -902.332 0.1 -902.325 -1.3 -790.054 -1.3 -790.054 2.2 -723.934 2.2 -723.934 0.7 564.544 0.7 564.544 -0.9 362.153 -0.9 362.153 0.4 -852.656 0.4 -852.656 -0.4 425.173 -0.4 425.173 -0.2 -859.616 -0.3 -917.685 -0.3 -917.685 0.2 -851.042 0.2 -851.042 0.2 -776.163 0.2 -776.163 -0.6 490.419 -0.6 490.419 -2.1 -985.208 -2.1 -985.208 0.4 -918.184 0.4 -918.184 -2.8 162.660 -2.8 162.660 1.0 -1055.294 1.0 -1055.294 1.1 -987.797 1.1 -987.797 -1.0 733.668 -1.0 733.668 0.5 71.844 -0.6 -1128.014 -3.787 -3.787 -0.053 6.438 6.438 6.055 6.055 5.654 5.654 -4.798 -4.798 -4.350 -4.350 -3.459 -3.459 1.098 7.209 7.209 2.501 8.051 8.051 7.610 7.610 7.153 7.153 -5.659 -5.659 -5.134 -5.134 -4.609 -4.609 -4.097 -4.097 4.162 8.967 8.967 8.007 8.007 7.498 7.498 -6.414 -6.414 -5.281 -5.281 8.936 8.936 -6.022 -6.022 8.228 9.947 9.947 9.371 9.371 8.769 8.769 -6.839 -6.839 11.042 11.042 10.431 10.431 -5.652 -5.652 12.229 12.229 11.579 11.579 -9.465 -9.465 -2.198 13.513 42 57 57 57 58 58 58 58 59 59 60 60 60 60 60 60 60 60 61 61 61 61 62 62 62 62 62 62 63 63 63 63 64 64 64 64 65 65 65 65 65 65 65 65 66 66 67 67 68 68 69 69 70 70 73 73 15 16 16 21 21 18 18 19 19 19 19 14 14 16 16 17 17 22 22 19 19 21 21 17 17 19 19 16 16 17 17 18 18 20 20 21 21 17 17 18 18 20 20 21 21 18 18 20 20 22 22 19 19 23 23 42 42 41 38 37 41 40 41 40 42 41 47 46 45 44 44 43 40 39 43 42 42 41 46 45 44 43 48 47 47 46 47 46 45 44 45 44 49 48 48 47 46 45 46 45 50 49 49 48 48 47 52 51 51 50 58 58 58 57 57 59 59 58 58 59 59 61 61 61 61 61 61 60 60 62 62 61 61 63 63 63 63 64 64 64 64 65 65 65 65 64 64 66 66 66 66 66 66 65 65 68 68 69 69 68 68 71 71 74 74 14 15 15 22 22 17 17 20 20 20 20 13 13 15 15 16 16 23 23 18 18 22 22 16 16 18 18 15 15 16 16 17 17 19 19 22 22 16 16 17 17 19 19 22 22 17 17 19 19 23 23 18 18 22 22 rms deviation: 45 43 44 35 36 42 43 38 39 39 40 48 49 46 47 45 46 37 38 44 45 39 40 47 48 45 46 49 50 48 49 48 49 46 47 42 43 50 51 49 50 47 48 43 44 51 52 50 51 45 46 53 54 52 53 72344.170 52440.220 52440.220 64879.710 64879.710 19139.630 19139.630 19964.420 19964.420 13887.390 13887.390 111280.890 111280.790 70967.270 70967.270 51106.080 51106.080 66115.480 66115.480 17844.900 17844.900 40675.420 40675.420 63419.590 63419.590 23949.510 23949.510 89564.320 89564.320 69586.090 69586.090 55902.590 55902.590 16537.840 16537.840 22505.780 22505.780 81939.010 81939.010 62047.570 62047.570 22632.210 22632.210 16445.450 16445.450 74354.370 74354.370 40935.860 40935.860 17743.890 17743.890 72941.800 72941.800 12538.430 12538.430 -0.107 0.248 0.248 0.256 0.256 0.093 0.093 0.168 0.168 -0.179 -0.179 -0.116 -0.143 0.011 0.011 0.040 0.040 0.142 0.142 0.142 0.142 0.067 0.067 -0.087 -0.087 -0.129 -0.129 0.135 0.136 0.040 0.040 -0.008 -0.008 -0.054 -0.054 -0.001 -0.001 -0.087 -0.087 0.019 0.019 -0.014 -0.014 -0.240 -0.240 -0.051 -0.051 -0.073 -0.073 0.322 0.322 0.056 0.056 -0.021 -0.021 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.15 0.20 0.20 0.10 0.10 0.15 0.15 0.20 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.20 0.20 0.20 0.20 0.20 -0.6 2.0 2.0 2.2 2.2 0.8 0.8 0.9 0.9 -1.0 -1.0 -0.6 -0.8 0.1 0.1 0.3 0.3 1.3 1.3 1.2 1.2 0.4 0.4 -0.7 -0.7 -0.7 -0.7 1.2 1.2 0.2 0.2 -0.1 -0.1 -0.3 -0.3 -0.0 -0.0 -0.8 -0.8 0.1 0.1 -0.1 -0.1 -2.1 -2.1 -0.4 -0.4 -0.6 -0.6 1.3 1.3 0.2 0.2 -0.1 -0.1 -1128.014 -1059.945 -1059.945 451.390 451.390 -974.440 -974.440 774.524 774.524 851.553 851.553 -1429.589 -1429.576 -1292.240 -1292.240 -1215.518 -1215.518 541.047 541.047 -1118.231 -1118.231 766.946 766.946 -1382.941 -1382.941 -1202.827 -1202.827 -1549.761 -1549.761 -1470.865 -1470.865 -1475.171 -1475.171 -1275.055 -1275.055 1030.117 1030.117 -1655.470 -1655.470 -1568.306 -1568.306 -1367.768 -1367.768 1123.120 1123.120 -1763.423 -1763.423 -1662.856 -1662.856 1277.802 1277.802 -1980.861 -1980.861 -1828.609 -1828.609 13.513 12.823 12.823 -8.155 -8.155 12.616 12.616 -10.944 -10.944 -12.206 -12.206 18.829 18.829 17.175 17.175 16.326 16.326 -10.603 -10.603 16.055 16.055 -12.956 -12.956 19.708 19.708 17.703 17.703 22.594 22.594 21.589 21.589 22.513 22.513 20.204 20.204 -17.734 -17.734 25.765 25.765 24.614 24.614 22.186 22.186 -19.584 -19.584 29.264 29.264 29.015 29.015 -24.418 -24.418 35.955 35.955 38.014 38.014 1.2386 43 Rotational constants (MHz) and kappa: 12700.2745 3178.81330 2862.39634 -0.93567374 +0.0026 0.00061 0.00063 0.00000007 Inertial constants and defect (uÅ**2): 39.7927679 158.983567 +0.0000081 0.000031 176.558036 0.000039 -22.21830 0.00002 Quartic distortion constants: 1.309111 -4.66546 +0.00056 0.0052 25.7307 0.0051 -0.2183837 0.00014 -0.0120622 0.000024 Sextic distortion constants: 0.00263978 -0.027502 +- 0.00013 0.0024 0.087816 0.0036 -0.12107 0.010 0.00074741 0.000049 0 fixed +- 0 fixed Significant Digits and Correlation Matrix: 9 0.376 0.110 0.148 0.032 -0.113 6 0.862 9 0.854 0.867 9 0.726 0.759 0.798 7 0.701 0.702 0.701 0.957 6 0.047 -0.179 0.294 0.133 0.038 0.112 7 -0.021 -0.023 -0.071 -0.149 -0.153 0.059 -0.063 6 0.553 0.568 0.649 0.918 0.902 -0.088 0.218 -0.227 6 0.497 0.525 0.551 0.854 0.894 -0.186 0.075 -0.329 0.953 5 0.438 0.376 0.451 0.583 0.570 0.005 0.221 0.083 0.633 0.437 5 0.083 0.012 -0.015 -0.008 -0.048 0.438 -0.080 -0.185 -0.085 0.068 -0.704 5 -0.041 0.155 -0.235 -0.077 0.012 -0.127 -0.907 -0.289 -0.130 0.055 -0.267 0.166 5 44 Table 7S. Microwave Spectrum of the Second Excited State of the Torsion of the CH2F Group of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: 369 Transition 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 0 0 0 1 0 0 1 1 2 2 0 0 1 1 1 1 2 2 3 0 0 1 1 1 1 2 2 3 3 4 4 5 5 0 1 1 0 0 1 1 1 1 1 2 2 2 0 1 1 0 0 1 1 2 2 0 1 1 2 0 1 2 2 1 3 3 3 2 2 1 4 4 4 4 3 3 3 2 2 5 5 5 5 5 4 4 3 3 2 2 1 1 0 6 6 5 6 6 6 6 6 5 5 5 5 4 7 7 6 7 7 7 6 6 5 8 8 7 6 8 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 0 1 0 1 1 0 1 1 2 2 1 0 0 1 2 1 2 2 3 1 0 2 0 1 1 2 2 3 3 4 4 5 5 1 2 2 1 0 2 0 1 2 1 1 2 2 1 2 2 1 0 0 1 2 2 1 2 2 3 1 obs. frequency 2 3 3 2 4 4 4 3 3 2 5 5 5 5 4 4 4 3 3 4 6 4 6 6 5 5 4 4 3 3 2 2 1 5 5 4 7 7 5 7 7 6 6 6 6 5 6 6 5 8 8 8 7 7 6 7 7 6 5 9 12089.870 26830.300 18115.090 18615.060 32263.120 24117.390 23547.830 24810.550 24189.160 24266.190 37566.950 30089.240 21943.040 29420.910 57548.050 30997.350 30226.280 30380.010 30269.110 12211.700 36024.660 68078.210 28546.920 35285.130 37173.300 36256.710 36523.410 36331.450 36337.700 36318.480 36318.480 36311.800 36311.800 13360.450 32256.310 26171.230 47877.970 41919.120 75492.240 35180.950 41139.810 67913.690 43335.210 17700.780 42279.460 42699.410 14776.290 33395.700 25535.470 52942.420 47771.100 41812.320 49479.840 48293.020 48908.440 16484.750 34705.270 24964.230 47061.000 57987.660 obs.- weight calc. 0.176 -0.188 0.018 0.084 -0.176 0.115 -0.050 0.100 0.384 0.025 0.047 0.080 -0.098 0.029 -0.165 -0.054 0.254 0.067 0.136 -0.053 0.065 -0.084 0.068 -0.075 0.048 0.049 0.050 0.153 -0.265 -0.152 -0.206 -0.358 -0.358 0.040 0.034 0.198 -0.113 -0.082 -0.258 0.102 0.081 0.092 0.107 -0.103 0.081 0.000 -0.021 -0.225 0.131 -0.090 -0.057 0.044 0.138 0.117 -0.060 -0.106 0.070 0.094 0.181 -0.088 0.10 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.20 0.10 0.15 0.10 0.10 0.10 0.10 0.20 0.10 0.20 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.15 0.20 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 t 1.4 -1.5 0.1 0.4 -0.9 0.9 -0.4 0.8 2.1 0.2 0.4 0.6 -0.4 0.2 -0.9 -0.4 2.0 0.5 1.1 -0.2 0.5 -0.3 0.5 -0.6 0.4 0.4 0.4 0.8 -2.1 -1.2 -1.7 -1.9 -1.9 0.3 0.3 1.6 -0.9 -0.7 -1.4 0.4 0.7 0.7 0.6 -0.6 0.7 0.0 -0.2 -1.8 1.1 -0.7 -0.5 0.4 1.1 0.9 -0.5 -0.9 0.6 0.8 1.5 -0.7 distortion corrections total higher -0.042 -0.081 -0.141 -0.140 -0.185 -0.329 -0.245 -0.359 -0.191 -0.207 -0.356 -0.630 -0.775 -0.501 -0.481 -0.723 -0.474 -0.518 -0.260 -0.127 -1.063 -1.239 -1.337 -0.883 -1.265 -0.910 -1.014 -0.668 -0.673 -0.281 -0.281 0.214 0.214 -0.328 -0.185 0.427 -0.961 -1.642 -2.095 -2.096 -1.415 -0.931 -2.016 -2.613 -1.528 -1.740 -0.702 -0.298 0.702 -1.437 -2.379 -3.059 -3.002 -2.356 -2.743 -1.325 -0.536 0.961 0.516 -2.070 2.3E-9 1.4E-6 2.0E-8 7.2E-7 2.4E-6 9.0E-8 9.8E-7 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-0.4 0.5 0.5 0.2 0.2 -2.2 -2.2 0.6 0.6 0.7 0.3 0.3 -0.5 0.2 -0.2 -0.3 0.6 1.4 1.4 -0.0 0.2 0.5 0.4 -0.2 0.9 1.5 0.1 1.3 -1.9 -2.0 -0.2 -0.3 -0.1 -1.5 0.2 -1.5 0.1 -0.0 -0.5 2.1 -1.1 -0.2 -0.2 -0.2 2.4 -1.3 -0.1 -0.3 -0.2 -0.0 0.5 -33.752 -19.803 -21.640 -8.620 11.880 3.669 18.194 -62.103 -35.187 -36.252 -36.625 -44.849 -33.447 -41.063 -33.557 -31.182 -31.186 -28.690 -28.691 -25.933 -25.933 -22.874 -22.874 -19.492 -19.492 -15.776 -15.776 -11.720 -11.720 -39.173 -24.275 -29.806 -12.118 10.453 3.284 -76.119 -40.106 -54.988 -48.900 19.107 19.107 -44.725 -29.294 -39.484 -16.417 7.478 2.369 28.876 -66.835 -57.312 28.544 28.545 -50.398 -34.863 -50.575 2.621 0.790 34.777 -45.058 -80.712 -66.200 -63.070 -3.310 -3.310 -56.222 -40.979 -62.880 -27.670 -4.452 -1.594 -55.926 3.9E-4 8.7E-4 3.1E-4 2.6E-3 2.3E-3 6.9E-3 7.2E-3 -6.9E-3 1.3E-3 -6.2E-3 1.2E-3 -0.014 2.9E-3 -0.014 2.9E-3 5.9E-3 5.9E-3 0.011 0.011 0.018 0.018 0.029 0.029 0.045 0.045 0.066 0.066 0.093 0.093 5.6E-4 1.0E-3 3.2E-4 2.9E-3 2.5E-3 7.6E-3 -7.8E-3 -6.8E-3 -0.015 -0.015 0.064 0.064 7.8E-4 1.3E-3 3.4E-4 3.2E-3 2.5E-3 8.4E-3 8.8E-3 -0.017 -0.017 0.072 0.072 1.1E-3 1.5E-3 4.0E-4 2.6E-3 9.1E-3 9.7E-3 -7.9E-3 -0.019 -0.018 -0.033 0.153 0.153 1.4E-3 1.8E-3 5.0E-4 4.0E-3 2.6E-3 9.9E-3 -1.3E-3 48 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 3 4 5 10 10 0 1 1 2 2 3 3 5 4 5 5 6 8 8 1 1 2 2 3 3 3 4 5 5 5 6 6 1 2 2 3 5 5 6 8 2 2 3 3 2 6 6 11 11 1 2 2 3 3 11 11 1 1 2 3 4 5 6 2 3 4 6 10 10 12 12 19 18 18 14 13 23 23 22 22 21 21 20 18 19 19 18 18 17 16 24 23 23 22 22 22 21 20 20 19 20 19 18 24 24 23 22 21 20 20 18 25 24 24 23 24 21 20 17 16 26 26 25 25 24 18 17 28 27 26 25 24 23 23 27 26 26 24 21 20 19 18 22 23 23 22 22 23 23 23 23 23 23 23 23 24 24 24 24 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 26 26 27 27 27 27 27 27 27 28 28 28 28 28 29 29 29 29 29 30 29 29 29 29 4 3 4 11 11 1 2 2 3 3 4 4 6 3 4 4 5 9 9 2 2 3 3 4 3 4 5 6 6 4 5 5 2 3 3 4 6 6 5 7 3 3 4 4 1 5 5 12 12 2 3 3 4 4 12 12 2 2 3 4 5 4 5 3 4 4 5 11 11 13 13 18 21 19 11 12 22 22 21 21 20 20 19 17 22 20 21 19 14 15 23 22 22 21 21 21 20 19 19 18 21 20 21 23 23 22 21 20 19 21 19 24 23 23 22 27 22 23 14 15 25 25 24 24 23 15 16 27 26 25 24 23 26 24 26 25 25 25 18 19 16 17 57003.960 67549.090 57263.360 62708.020 62708.020 69293.870 72231.090 48687.480 65780.040 37832.140 70168.530 55388.430 104488.540 71940.590 64457.680 60327.040 41473.510 17898.800 17898.800 75545.850 52805.430 68173.760 38999.660 71061.990 21178.120 53799.880 81709.170 104496.690 104189.700 71876.520 47946.410 47453.540 57078.970 70713.360 40598.820 52304.240 104285.490 103833.550 54497.480 13955.560 73388.770 42638.260 73322.130 50968.440 14243.470 61142.130 60112.940 57664.840 57664.840 65876.030 76190.370 45117.760 74702.090 49858.480 51572.690 51572.690 89181.550 70304.400 48025.240 49035.360 76036.690 89020.440 74786.840 51337.330 48553.940 13773.730 81832.590 19986.140 19986.140 58709.740 58709.740 0.465 -0.198 0.136 0.082 0.082 0.202 -0.010 -0.094 0.240 -0.156 0.040 0.223 0.175 0.001 0.186 -0.332 0.114 0.175 0.186 -0.089 -0.130 -0.095 0.088 -0.019 0.053 0.068 0.080 -0.115 0.125 -0.083 0.001 -0.075 -0.078 -0.000 0.162 0.223 0.069 0.064 0.044 -0.302 -0.154 -0.011 0.016 0.174 0.232 0.242 -0.242 0.408 0.408 -0.031 0.195 0.090 0.398 0.153 -0.058 -0.058 0.142 0.028 0.018 -0.037 -0.448 0.034 -0.098 -0.125 -0.050 0.059 -0.045 -0.257 -0.257 -0.337 -0.337 0.20 0.20 0.15 0.15 0.15 0.10 0.20 0.10 0.20 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.15 0.15 0.15 0.10 0.20 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.20 0.15 0.10 0.10 0.15 0.10 0.10 0.20 0.20 0.20 0.10 0.10 0.15 0.20 0.15 0.10 0.10 0.10 0.10 0.15 0.10 0.20 0.10 0.10 0.15 0.10 0.20 0.15 0.15 0.15 0.15 0.15 1.9 -0.8 0.7 0.5 0.5 1.7 -0.0 -0.8 1.0 -1.3 0.3 1.2 1.4 0.0 1.5 -2.7 0.9 1.4 1.5 -0.4 -0.7 -0.5 0.5 -0.2 0.2 0.6 0.7 -0.6 0.7 -0.7 0.0 -0.4 -0.6 -0.0 0.9 1.2 0.6 0.5 0.4 -1.2 -0.8 -0.1 0.1 0.9 2.8 2.0 -1.0 1.7 1.7 -0.3 1.6 0.5 1.6 0.8 -0.5 -0.5 1.5 0.2 0.1 -0.3 -1.8 0.3 -0.9 -0.7 -0.4 0.2 -0.3 -1.4 -1.4 -1.9 -1.9 40.569 -45.225 -96.979 -21.254 -21.254 -62.254 -47.640 -76.112 -34.715 -14.069 -4.929 45.740 16.812 -43.111 -116.022 -84.762 -90.027 44.191 44.192 -54.842 -89.929 -42.741 -26.534 -9.360 -88.196 49.677 40.825 18.067 21.248 -138.210 -105.276 -99.711 -103.970 -51.756 -42.100 51.704 21.463 26.452 -122.497 -90.468 -61.750 -60.921 -22.061 51.115 125.734 -142.040 -128.900 0.444 0.444 -131.462 -72.703 -83.006 -30.577 47.214 17.661 17.661 -89.045 -144.497 -108.172 39.348 90.567 -120.096 -189.871 -136.028 26.917 -124.564 -219.245 90.572 90.572 13.812 13.812 0.011 -8.3E-3 -0.021 0.222 0.222 1.8E-3 2.1E-3 6.8E-4 4.5E-3 2.5E-3 0.011 0.011 0.044 -8.6E-3 -0.023 -0.021 -0.040 0.137 0.137 2.6E-3 9.7E-4 5.0E-3 2.4E-3 0.012 -2.0E-3 0.012 0.027 0.047 0.048 -0.025 -0.044 -0.043 1.4E-3 5.6E-3 2.2E-3 0.013 0.051 0.052 -0.047 -0.115 6.3E-3 1.9E-3 0.013 0.013 -5.2E-3 -0.052 -0.050 0.411 0.411 2.8E-3 7.2E-3 1.6E-3 0.014 0.013 0.446 0.446 4.9E-3 3.8E-3 1.2E-3 0.014 0.037 -0.029 -0.061 9.7E-4 0.013 -6.4E-3 -0.066 0.404 0.404 0.655 0.655 49 30 2 28 30 3 27 30 3 27 30 4 26 30 4 26 30 5 25 30 7 23 31 6 26 31 2 29 31 3 28 31 3 29 31 4 28 31 3 28 31 4 27 31 4 27 31 5 26 31 7 24 32 6 27 32 2 30 32 3 29 32 3 29 32 4 28 32 4 28 32 5 27 33 3 30 33 4 29 33 4 29 33 5 28 34 13 22 33 14 19 34 13 21 33 14 20 34 2 32 34 3 31 34 3 32 34 4 31 34 3 31 34 4 30 34 4 30 34 5 29 35 3 32 35 4 31 35 4 31 35 5 30 36 3 33 36 4 32 36 5 32 36 5 31 37 3 34 37 4 33 rms deviation: 55018.870 48460.770 72245.090 65429.440 59023.770 81938.810 48793.700 70227.960 71833.730 63297.400 49582.980 68207.330 50849.920 66250.600 53669.850 53669.850 72408.410 89093.470 52606.270 64430.910 54855.290 62820.070 57588.170 12302.150 60784.660 -0.158 0.058 -0.007 -0.287 -0.089 0.129 -0.100 -0.144 0.026 0.052 -0.072 -0.041 0.172 -0.308 0.089 0.089 -0.107 -0.064 0.030 -0.005 0.195 -0.063 0.171 -0.150 -0.113 0.15 0.15 0.10 0.15 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.15 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.10 0.15 0.20 0.15 -0.9 0.3 -0.1 -1.6 -0.5 0.7 -0.8 -1.2 0.1 0.3 -0.6 -0.2 0.9 -1.7 1.2 1.2 -0.6 -0.4 0.3 -0.0 1.1 -0.6 1.0 -0.6 -0.7 -165.973 9.389 119.813 -197.368 -197.243 -81.006 -13.699 132.602 -219.973 -228.969 -42.729 142.484 -77.958 148.065 57.634 57.634 -290.335 -136.464 -119.465 147.938 -167.067 140.774 -220.251 -219.706 -278.129 8.3E-4 0.013 0.042 -0.110 8.9E-4 0.019 0.012 0.045 -0.117 1.3E-3 0.011 0.047 9.3E-3 0.048 1.073 1.073 3.4E-3 0.024 7.5E-3 0.050 5.5E-3 0.050 3.2E-3 -0.020 9.9E-4 1.2462 Rotational constants (MHz) and kappa: 12653.2666 3182.30140 2866.45126 -0.93545395 +0.0043 0.00080 0.00080 0.00000008 Inertial constants and defect (uÅ**2): 39.9406013 158.809306 +0.000014 0.000040 176.308275 0.000049 -22.44163 0.00002 Quartic distortion constants: 1.32776 -4.5483 +0.00080 0.0063 24.7932 0.034 -0.2234885 0.00014 -0.0118791 0.000046 Sextic distortion constants: 0 0 +fixed fixed 0.11796 0.042 0 fixed 0 fixed 0 fixed +- 0 fixed Significant Digits and Correlation Matrix: 9 0.470 9 0.453 0.887 9 0.238 0.816 0.808 6 0.861 0.363 0.315 0.219 5 0.658 0.011 0.004 0.006 0.593 6 -0.074 -0.268 0.177 -0.066 -0.148 -0.036 7 0.052 0.154 -0.072 0.060 0.073 0.032 -0.587 6 0.588 -0.110 -0.124 -0.173 0.617 0.945 -0.043 0.022 5 50 Table 8S. Microwave Spectrum of the Third Excited State of the Torsion of the CH2F Group of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: 246 Transition 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 0 1 2 2 0 1 1 2 2 0 0 1 1 2 2 0 1 0 0 1 1 1 2 2 5 5 0 0 0 1 1 1 1 2 2 0 1 1 1 1 1 2 2 2 3 0 1 1 0 0 1 1 1 2 2 2 3 3 0 2 2 1 0 3 3 2 2 1 4 4 4 3 3 2 5 4 5 5 5 4 4 4 3 1 0 6 6 6 6 6 5 5 5 4 7 7 7 7 6 6 6 6 5 4 8 8 7 8 8 8 8 7 7 7 6 6 5 9 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 0 1 2 2 0 1 1 2 2 0 1 1 1 2 2 1 2 1 0 1 2 1 2 2 5 5 1 1 0 0 1 2 1 2 2 1 2 0 1 2 1 2 3 2 3 1 2 2 1 0 0 1 1 2 1 2 3 3 1 obs. frequency 3 3 2 1 4 4 3 3 2 5 5 5 4 4 3 4 3 6 6 6 5 5 5 4 2 1 5 7 7 7 7 6 6 6 5 6 6 8 8 7 7 7 5 6 5 7 7 6 9 9 9 9 8 8 8 7 7 6 8 18138.400 17691.580 18169.460 18200.540 24148.490 23579.850 24841.030 24220.050 24297.590 30127.950 37560.230 29460.900 31035.530 30265.300 30419.290 12161.050 26678.790 42765.260 36070.720 35333.280 62710.920 37219.070 36303.640 36570.900 36358.960 36358.960 13309.890 47889.570 41972.710 35278.480 41195.470 67825.920 43388.420 42333.870 42755.120 14725.390 33245.810 41915.380 47047.120 72792.350 49540.410 48355.270 96746.720 48972.400 48559.790 16433.410 34553.770 24829.300 58019.430 53650.140 48518.230 52887.760 55671.480 54365.540 32419.040 55219.660 54609.680 54663.680 18454.490 obs.- weight calc. -0.052 0.048 -0.233 -0.287 0.155 0.082 -0.020 0.007 -0.075 0.138 0.217 0.205 -0.065 0.227 -0.154 -0.330 0.348 0.139 -0.024 0.360 -0.066 0.081 0.178 -0.028 -0.104 -0.104 0.265 -0.125 -0.054 0.093 0.152 0.018 0.093 -0.035 0.030 0.201 -0.022 0.232 0.055 -0.344 0.069 0.150 -0.190 0.098 0.493 -0.041 -0.117 0.196 -0.144 0.102 0.109 0.103 0.121 -0.323 0.034 -0.084 0.310 -0.400 -0.282 0.10 0.20 0.20 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.15 0.20 0.20 0.10 0.15 0.10 0.10 0.10 0.10 0.20 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.15 0.20 0.10 0.15 0.15 0.20 t -0.4 0.2 -0.9 -2.1 1.2 0.4 -0.2 0.0 -0.6 1.0 0.8 1.5 -0.5 1.7 -1.2 -1.6 1.3 0.5 -0.2 1.8 -0.5 0.6 1.3 -0.2 -0.4 -0.4 2.0 -0.9 -0.4 0.7 1.1 0.1 0.7 -0.3 0.2 1.0 -0.2 1.8 0.4 -1.7 0.3 1.1 -1.5 0.7 1.8 -0.3 -0.9 1.5 -1.1 0.5 0.8 0.5 0.9 -1.6 0.1 -0.6 1.6 -2.0 -1.1 distortion corrections total -0.146 -0.097 -0.044 -0.048 -0.341 -0.256 -0.374 -0.210 -0.227 -0.652 -0.379 -0.522 -0.752 -0.506 -0.552 -0.142 0.155 -0.646 -1.100 -0.918 -0.736 -1.314 -0.960 -1.068 0.104 0.104 -0.356 -1.015 -1.699 -2.153 -1.469 -1.026 -2.091 -1.603 -1.822 -0.749 -0.367 -3.146 -2.196 -1.396 -3.113 -2.462 -2.832 -2.863 -2.268 -1.400 -0.633 0.920 -2.172 -3.400 -4.350 -3.121 -4.402 -3.563 -6.118 -4.238 -3.378 -3.449 -2.402 51 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 15 15 15 15 15 15 1 1 0 0 1 1 1 2 2 3 3 0 1 1 2 0 0 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 0 1 1 2 0 0 1 2 2 3 4 5 5 6 6 1 1 2 0 1 1 2 2 3 3 4 0 1 1 2 3 0 3 1 2 3 3 8 8 9 8 9 9 9 9 8 8 7 7 6 10 10 9 8 10 10 10 9 9 9 8 8 8 7 7 7 6 6 5 5 4 11 11 10 10 11 11 11 10 9 8 7 7 6 6 5 12 11 10 13 13 12 12 11 10 11 10 14 14 13 12 11 14 12 14 13 13 12 8 7 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 2 2 1 0 0 1 1 2 1 3 3 1 2 2 3 1 0 0 1 1 2 2 3 2 3 2 4 4 5 5 6 6 1 2 2 3 1 0 1 2 2 3 4 5 5 6 6 2 2 3 1 2 2 3 3 4 2 3 1 2 2 3 4 1 2 2 3 4 4 8 8 8 7 10 10 10 10 9 9 10 8 7 9 9 8 7 11 11 11 10 10 10 9 9 9 8 10 8 7 7 6 6 5 10 10 9 9 12 12 12 11 10 9 8 8 7 7 6 11 10 9 12 12 11 11 10 9 12 11 13 13 12 11 10 15 13 13 12 12 11 9 8 36032.200 24377.390 63086.260 59431.040 55061.560 58716.870 61777.520 60365.050 20254.290 60691.800 60784.460 20801.080 37679.790 24091.540 45552.610 68190.070 65181.960 61527.220 67854.000 47319.180 66351.210 67778.840 66774.500 22429.290 66924.150 17241.700 66743.710 66748.890 66703.610 66703.710 66682.180 66682.180 23472.210 39496.420 24016.530 49330.120 73349.960 70911.270 70342.200 72323.690 74071.950 73086.040 72841.220 72781.100 72781.300 72752.830 72752.830 41478.020 24192.110 43712.620 29729.300 43620.580 24653.270 50519.160 42625.990 65971.130 44928.810 19557.660 33254.560 45917.790 25429.840 41481.460 65530.340 89247.700 52807.390 26547.480 40329.870 66899.820 64960.240 96996.750 96996.750 0.107 -0.099 -0.183 -0.088 -0.032 -0.037 0.221 0.106 0.108 0.295 -0.070 0.137 -0.340 -0.039 0.094 -0.177 -0.308 0.267 0.273 -0.045 -0.036 0.165 -0.041 0.231 0.121 0.048 -0.041 -0.085 -0.073 -0.062 0.074 0.073 -0.192 -0.024 0.002 0.132 -0.140 -0.287 0.079 -0.060 0.230 -0.124 -0.505 0.060 0.057 0.003 0.001 -0.053 -0.150 0.306 -0.103 0.026 -0.155 -0.042 -0.134 -0.056 -0.127 0.103 0.103 -0.110 -0.084 -0.026 -0.030 -0.152 0.293 0.143 -0.101 -0.073 -0.222 0.137 0.137 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.15 0.20 0.15 0.15 0.10 0.15 0.10 0.10 0.15 0.20 0.10 0.10 0.20 0.10 0.15 0.10 0.10 0.10 0.10 0.20 0.20 0.15 0.15 0.20 0.10 0.10 0.20 0.10 0.10 0.20 0.15 0.10 0.10 0.20 0.15 0.15 0.20 0.20 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.15 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.5 -0.7 -1.4 -0.7 -0.2 -0.3 1.7 0.8 0.4 1.5 -0.3 0.7 -1.7 -0.3 0.5 -1.4 -2.3 1.3 1.0 -0.3 -0.3 0.6 -0.3 1.2 0.9 0.4 -0.3 -0.6 -0.3 -0.2 0.4 0.4 -0.7 -0.2 0.0 0.5 -1.1 -2.2 0.3 -0.3 1.7 -0.9 -1.9 0.3 0.3 0.0 0.0 -0.4 -1.1 1.5 -0.8 0.2 -1.2 -0.3 -1.0 -0.4 -1.0 0.4 0.5 -0.8 -0.6 -0.2 -0.2 -1.2 1.1 1.1 -0.8 -0.6 -1.7 1.0 1.0 -1.075 1.083 -3.037 -4.531 -5.759 -4.265 -5.975 -4.931 -1.718 -4.824 -4.967 -3.846 -1.741 1.072 2.236 -4.152 -5.876 -7.370 -7.845 -11.444 -6.588 -8.144 -6.608 -10.646 -6.876 -6.297 -5.946 -5.960 -5.045 -5.045 -3.970 -3.970 -5.815 -2.683 0.773 -0.044 -5.564 -7.459 -7.288 -8.556 -10.733 -9.233 -8.093 -7.064 -7.065 -5.880 -5.880 -3.951 0.055 5.003 -11.540 -5.595 -1.236 -0.702 6.673 2.726 -25.748 -18.383 -15.312 -7.663 -3.272 8.396 4.566 -11.930 -32.712 -6.245 10.001 2.308 6.913 -13.935 -13.935 52 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 22 22 9 9 10 10 11 11 0 1 1 2 2 3 3 3 3 4 0 1 1 2 3 4 4 5 5 1 1 2 2 3 3 0 1 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 0 1 1 1 2 4 1 1 2 2 3 1 1 2 3 3 0 1 1 2 3 3 6 7 6 6 5 5 4 16 16 15 15 14 14 13 14 13 13 17 17 16 15 14 14 14 13 12 18 17 17 16 16 15 18 18 17 16 15 14 14 14 13 13 12 12 11 11 10 10 9 19 19 18 18 17 16 20 19 19 18 17 21 20 19 19 18 22 22 21 21 20 19 17 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 22 23 9 9 10 10 11 11 1 2 2 3 3 4 4 2 3 3 1 2 2 3 4 4 3 5 5 2 2 3 3 4 4 1 1 2 2 4 4 3 5 5 6 6 7 7 8 8 9 9 1 2 2 2 3 3 2 2 3 3 4 2 2 3 4 4 1 2 2 3 4 4 5 8 7 7 6 6 5 15 15 14 14 13 13 12 15 14 14 16 16 15 14 13 15 15 14 13 17 16 16 15 15 14 19 19 18 17 16 15 17 15 14 14 13 13 12 12 11 11 10 18 18 17 17 16 17 19 18 18 17 16 20 19 18 18 17 21 21 20 20 19 18 18 96981.000 96981.000 96970.840 96970.840 96964.400 96964.400 40882.520 50946.230 28026.660 53330.630 39229.300 66980.900 64242.410 69015.050 104329.890 40274.500 44887.750 53658.460 29883.110 38240.500 63361.420 109446.980 47601.400 109326.550 109335.400 56488.820 32124.500 55989.550 37423.090 67321.110 62310.000 111305.630 110754.680 113692.020 117604.200 115558.250 115796.250 47486.300 115433.260 115447.300 115322.660 115322.660 115255.220 115255.220 115213.590 115213.590 115186.150 115186.150 53050.190 59426.360 34748.420 34748.820 36834.500 62985.700 62459.450 37741.980 59317.600 36525.540 59719.400 65576.730 41079.140 36540.640 68483.560 58222.720 65184.360 68767.770 44723.660 63315.050 69099.930 56643.150 35786.450 -0.042 -0.042 -0.092 -0.092 -0.056 -0.056 0.053 0.111 -0.004 0.003 -0.106 -0.130 0.030 0.019 -0.067 0.048 0.051 0.051 -0.053 0.048 0.070 -0.169 -0.070 -0.188 0.117 -0.062 0.023 0.082 -0.173 -0.139 0.093 -0.110 0.029 -0.107 0.367 -0.080 0.269 -0.044 0.134 0.251 0.282 -0.189 -0.064 -0.074 0.117 0.116 -0.082 -0.082 -0.047 0.002 -0.121 0.279 -0.071 0.135 0.009 0.037 -0.093 -0.001 0.524 -0.089 -0.148 0.041 -0.010 0.142 0.127 0.244 -0.182 0.079 0.112 0.139 0.051 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.15 0.10 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 -0.3 -0.3 -0.7 -0.7 -0.4 -0.4 0.4 0.9 -0.0 0.0 -0.8 -1.0 0.2 0.2 -0.5 0.4 0.4 0.4 -0.4 0.4 0.5 -1.3 -0.5 -1.4 0.9 -0.5 0.2 0.6 -1.3 -1.1 0.7 -0.9 0.1 -0.8 1.9 -0.4 1.4 -0.3 1.0 2.0 2.2 -1.5 -0.5 -0.6 0.9 0.9 -0.6 -0.6 -0.4 0.0 -0.9 1.1 -0.5 1.1 0.1 0.3 -0.5 -0.0 2.0 -0.7 -1.2 0.3 -0.1 1.1 1.0 2.0 -1.4 0.6 0.9 1.1 0.4 -11.535 -11.535 -8.870 -8.870 -5.936 -5.936 -24.435 -13.231 -10.351 -4.347 11.260 2.768 9.877 -49.714 -29.937 -40.585 -29.606 -16.794 -15.778 11.897 13.547 -30.849 -51.124 -29.239 -29.304 -20.907 -22.677 -9.541 11.604 2.932 17.964 -26.102 -27.772 -32.449 -41.703 -36.639 -38.135 -36.756 -34.977 -35.092 -32.800 -32.805 -30.421 -30.421 -27.799 -27.799 -24.896 -24.896 -40.682 -25.584 -31.133 -31.133 10.051 -77.919 -30.832 -41.146 -17.744 6.898 28.761 -36.652 -52.609 1.802 -0.381 34.715 -58.460 -43.045 -65.317 -29.528 -2.968 40.539 -77.714 53 22 23 23 23 23 23 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 28 28 28 29 29 29 29 30 31 31 31 31 32 32 32 33 33 34 34 6 1 1 2 2 3 0 1 1 2 2 3 3 1 2 3 3 1 2 3 3 1 2 2 3 3 1 2 3 1 2 2 3 3 2 3 3 4 2 3 4 3 4 3 4 16 23 22 22 21 21 24 24 23 23 22 22 21 24 23 23 22 25 24 24 23 26 26 25 25 24 27 26 25 28 28 27 26 27 29 29 28 27 30 29 28 30 29 31 31 23 23 23 23 23 23 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 28 28 28 29 29 29 29 30 31 31 31 31 32 32 32 33 33 34 34 5 2 2 3 3 4 1 2 2 3 3 4 4 2 3 4 4 2 3 4 4 2 3 3 4 4 2 3 4 2 3 3 4 4 3 4 4 5 3 4 5 4 5 4 5 rms deviation: 19 22 21 21 20 20 23 23 22 22 21 21 20 23 22 22 21 24 23 23 22 25 25 24 24 23 26 25 24 27 27 26 25 26 28 28 27 26 29 28 27 29 28 30 30 35563.120 72021.530 48629.250 65555.690 37685.710 69851.770 73014.240 75327.790 52743.230 67949.550 38869.590 70749.430 53451.900 57009.830 40485.610 71802.840 51967.260 61373.480 42541.260 73019.070 50645.430 65784.140 75960.970 45036.060 74403.270 49552.720 70198.000 47957.580 48749.780 74579.830 81888.990 51281.650 48290.940 48221.960 58982.470 81656.670 48580.980 69745.970 63257.170 49397.250 67733.020 50691.480 65789.300 52475.040 89286.290 -0.264 0.357 -0.181 0.003 0.224 0.296 0.059 -0.330 -0.105 0.107 0.233 0.089 0.048 0.028 0.464 0.215 0.285 -0.300 0.129 0.355 0.070 -0.296 0.046 0.029 0.253 0.070 -0.051 0.004 0.013 -0.086 0.033 0.053 0.099 -0.069 0.202 -0.096 -0.100 0.170 0.025 -0.032 -0.296 0.109 -0.271 -0.042 -0.204 0.20 0.15 0.15 0.15 0.15 0.20 0.10 0.15 0.15 0.10 0.15 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.20 0.10 0.15 0.10 0.10 0.15 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.10 0.10 0.10 -1.2 1.9 -0.9 0.0 1.1 1.1 0.5 -1.8 -0.5 0.8 1.2 0.7 0.4 0.2 1.7 1.6 2.2 -2.4 0.7 2.7 0.5 -2.4 0.4 0.2 1.9 0.5 -0.3 0.0 0.1 -0.3 0.3 0.3 0.8 -0.5 1.1 -0.8 -0.8 1.5 0.1 -0.3 -2.7 0.6 -2.6 -0.4 -1.8 -75.450 -50.007 -78.976 -36.889 -15.588 -6.542 -71.394 -57.534 -93.232 -45.265 -28.530 -11.251 49.573 -107.718 -44.665 -17.241 51.457 -122.095 -64.148 -24.645 50.629 -136.101 -76.486 -86.979 -33.580 46.378 -149.583 -112.965 38.032 -162.514 -102.135 -141.692 24.982 6.682 -204.713 -86.220 -17.341 133.229 -237.325 -47.473 142.977 -83.975 148.237 -126.912 -44.799 1.3398 Rotational constants (MHz) and kappa: 12608.5895 3186.05476 2870.52407 -0.93519643 +0.0066 0.0013 0.0013 0.00000011 Inertial constants and defect (uÅ**2): 40.0821262 158.622219 +0.000021 0.000066 Quartic distortion constants: 1.3737 -4.3156 +0.0024 0.0099 25.13 0.31 176.058122 0.000081 -22.64622 0.00004 -0.231673 0.00020 -0.0124048 0.000071 54 Significant Digits and Correlation Matrix: 9 0.290 9 0.303 0.925 9 0.237 0.849 0.857 5 0.116 -0.028 -0.099 -0.352 5 0.639 0.136 0.185 0.361 -0.607 4 -0.030 -0.199 0.165 0.005 -0.177 0.070 6 0.141 0.119 -0.062 0.018 0.124 0.060 -0.594 6 55 Table 9S. Microwave Spectrum of the Fourth Excited State of the Torsion of the CH2F Group of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: 205 Transition 2 3 3 4 4 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 0 1 2 1 1 1 2 2 0 1 1 1 2 2 0 0 1 1 2 2 0 1 1 0 1 1 2 2 2 0 1 0 1 2 2 0 2 0 0 1 1 2 2 3 3 4 0 1 0 0 1 1 2 2 3 3 5 5 1 2 3 1 4 4 3 2 3 5 5 4 4 4 3 6 6 6 5 5 4 7 7 6 7 7 6 6 6 5 8 7 8 8 7 6 9 7 9 9 9 8 8 7 7 6 5 10 9 10 10 10 9 9 8 8 7 6 5 11 3 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 0 1 2 1 0 1 2 3 0 0 2 1 2 2 1 0 1 1 2 2 1 2 2 0 1 1 2 3 2 1 2 1 1 2 2 1 3 1 0 1 1 2 2 3 3 4 1 2 1 0 0 1 1 2 3 3 5 5 2 obs. frequency 3 4 2 5 5 4 3 2 6 6 5 5 5 4 7 7 7 6 6 5 6 6 5 8 8 7 7 5 6 7 6 9 9 8 7 8 6 10 10 10 9 9 8 8 7 6 9 8 11 11 11 10 10 9 9 8 7 6 10 18163.120 23613.770 24331.230 29502.920 22115.880 31076.300 30461.490 47459.240 36119.950 28733.220 62617.920 37268.000 36353.390 36621.590 47904.860 42029.720 41254.450 43445.280 42392.090 42814.580 14674.660 33096.840 25259.270 47896.940 47114.560 49605.370 48421.610 96573.360 49040.370 16382.510 24694.590 58055.840 52963.040 54439.970 55296.440 18404.070 46013.600 63133.900 59511.660 58800.720 61857.860 60447.730 61576.700 60774.980 60868.490 60746.280 20749.770 23966.000 68249.360 65270.680 61648.900 67941.880 47542.060 67872.200 66866.300 67016.840 66795.530 66795.530 39342.000 obs.- weight calc. -0.247 0.106 -0.013 -0.098 -0.382 -0.106 -0.060 -0.148 0.018 0.043 -0.199 0.135 0.033 -0.038 -0.019 -0.136 0.037 0.073 0.054 0.144 -0.071 0.049 -0.247 -0.081 0.054 0.223 0.158 0.310 0.069 -0.347 -0.081 -0.086 -0.379 -0.387 0.096 0.048 -0.014 -0.168 -0.171 -0.251 0.212 0.174 0.236 -0.002 -0.175 0.009 -0.070 0.164 -0.161 -0.325 0.132 0.227 0.066 0.168 0.012 0.024 -0.020 -0.110 0.094 0.20 0.15 0.20 0.10 0.20 0.10 0.10 0.20 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.20 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.10 0.15 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.15 0.20 0.15 0.10 0.15 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 t -0.9 0.5 -0.0 -0.7 -1.4 -0.8 -0.4 -0.5 0.1 0.2 -1.5 1.0 0.2 -0.3 -0.1 -1.0 0.3 0.5 0.4 1.1 -0.3 0.2 -1.8 -0.6 0.4 1.6 1.2 1.5 0.5 -1.7 -0.6 -0.6 -1.8 -1.4 0.7 0.3 -0.1 -1.2 -1.3 -1.8 1.6 1.3 0.9 -0.0 -1.3 0.0 -0.2 0.8 -1.2 -1.6 0.5 1.7 0.5 1.2 0.1 0.2 -0.1 -0.8 0.7 distortion corrections total -0.151 -0.264 -0.233 -0.538 -0.824 -0.780 -0.570 -1.003 -1.138 -1.424 -0.759 -1.363 -0.991 -1.105 -1.038 -1.756 -1.515 -2.170 -1.657 -1.887 -0.789 -0.390 0.701 -2.543 -2.266 -3.229 -2.546 -2.948 -2.968 -1.474 0.963 -2.224 -3.220 -3.685 -4.395 -2.529 1.266 -3.111 -4.677 -4.399 -6.197 -5.100 -6.212 -4.988 -5.138 -4.349 -4.048 1.118 -4.257 -6.061 -7.628 -8.134 -11.911 -8.451 -6.835 -7.118 -5.190 -5.190 -2.829 56 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 1 0 0 1 2 2 3 3 4 4 0 1 2 0 1 2 3 0 1 1 2 0 1 1 2 0 1 1 2 2 3 3 0 1 1 2 2 3 3 5 5 2 4 4 4 5 5 6 6 7 7 1 1 2 3 0 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 10 11 11 11 10 9 9 8 8 7 12 11 11 13 12 12 10 14 14 13 13 14 15 14 13 16 16 15 15 14 13 13 17 17 16 16 15 15 14 13 12 15 14 13 13 13 12 12 11 11 10 18 17 17 16 18 15 14 13 13 12 12 11 11 10 10 9 9 8 8 7 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 0 1 1 2 2 3 3 4 4 1 2 3 1 2 3 4 1 2 2 3 1 2 2 3 1 2 2 3 3 4 3 1 2 2 3 3 4 4 6 6 2 4 4 3 5 5 6 6 7 7 2 2 3 4 1 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 9 12 12 12 11 10 10 9 9 8 11 10 10 12 11 11 9 13 13 12 12 15 14 13 12 15 15 14 14 13 12 14 16 16 15 15 14 14 13 12 11 16 15 14 16 14 13 13 12 12 11 17 16 16 15 19 16 15 14 14 13 13 12 12 11 11 10 10 9 9 8 23896.570 71008.270 73421.250 70442.340 72422.620 74173.250 72957.150 73187.770 72932.620 72941.800 26403.500 24077.900 49626.200 29673.460 24545.270 50283.700 65627.760 33194.410 45757.070 25329.530 51075.520 89354.670 48198.470 26454.190 40090.840 40809.460 50778.620 27940.850 53100.300 38996.020 63891.380 104476.140 44805.540 53486.820 29804.960 54349.300 38015.040 66783.990 63007.460 104441.270 104430.440 111625.960 109597.080 109764.470 42304.360 109476.800 109485.650 109381.650 109381.950 109324.680 109324.680 56312.720 32053.270 55763.090 66990.260 111456.290 115716.160 115591.730 115605.980 115480.990 115481.490 115413.480 115413.480 115371.650 115371.650 115344.470 115344.470 115326.270 115326.270 115313.800 115313.800 0.355 -0.213 -0.020 -0.413 0.160 0.127 0.112 0.076 0.358 -0.322 0.158 -0.100 -0.381 0.210 -0.477 -0.221 0.182 0.150 0.423 0.267 0.010 0.021 0.024 0.166 0.106 0.242 0.146 -0.038 -0.211 -0.178 -0.113 0.162 0.252 -0.030 0.056 -0.062 -0.160 -0.123 0.032 -0.133 0.196 0.092 -0.034 0.307 -0.048 -0.087 0.089 -0.002 0.038 -0.100 -0.105 -0.159 -0.140 0.081 -0.266 0.124 -0.247 0.168 0.287 0.366 0.387 0.048 0.038 0.034 0.034 0.039 0.039 -0.049 -0.049 -0.398 -0.398 0.20 0.15 0.15 0.15 0.15 0.10 0.10 0.10 0.20 0.15 0.10 0.10 0.15 0.20 0.20 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.15 0.15 0.15 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 1.3 -1.0 -0.1 -2.0 0.8 0.9 0.8 0.6 1.3 -1.6 1.2 -0.7 -1.8 0.8 -1.7 -1.6 1.4 1.1 2.0 1.9 0.0 0.2 0.2 1.2 0.8 1.2 1.1 -0.3 -1.5 -1.3 -0.8 0.6 1.9 -0.2 0.4 -0.2 -1.2 -0.9 0.2 -1.4 2.0 0.5 -0.2 1.5 -0.4 -0.6 0.7 -0.0 0.2 -0.7 -0.8 -1.2 -1.0 0.4 -2.0 0.6 -1.9 0.8 1.4 1.8 1.9 0.2 0.2 0.3 0.3 0.3 0.3 -0.4 -0.4 -2.0 -2.0 0.801 -7.692 -5.709 -7.514 -8.849 -11.140 -9.063 -9.565 -8.332 -8.363 -8.808 0.041 -0.274 -12.140 -1.323 -0.753 2.838 -16.102 -8.072 -3.472 -1.574 -12.268 -10.739 -6.608 10.478 -25.677 -13.932 -10.938 -4.594 11.783 10.375 -31.076 -31.099 -17.681 -16.656 -6.976 12.428 3.122 14.241 -1.756 -1.684 -37.263 -31.946 -32.955 -33.544 -30.251 -30.320 -28.143 -28.145 -25.816 -25.816 -22.009 -23.919 -10.064 3.037 -26.871 -37.947 -36.199 -36.322 -33.907 -33.912 -31.402 -31.402 -28.641 -28.641 -25.586 -25.586 -22.216 -22.216 -18.521 -18.521 57 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 27 27 28 28 28 29 29 29 29 30 30 30 31 31 31 31 32 32 32 33 34 34 34 35 36 36 37 37 0 1 2 2 5 1 2 2 3 5 5 0 1 2 2 3 3 5 0 1 2 3 3 1 1 2 3 4 2 3 3 3 1 2 2 3 3 1 2 3 1 2 2 3 3 2 3 4 1 2 3 4 2 3 4 2 3 3 4 2 3 4 3 2 3 4 3 3 4 3 3 19 19 18 17 14 20 19 18 17 15 16 21 20 20 19 19 18 17 22 21 20 20 19 23 22 21 20 19 22 22 22 21 24 24 23 23 22 25 24 23 26 26 25 25 24 26 25 24 28 27 26 25 28 27 26 29 29 28 27 30 29 28 30 32 31 30 32 33 32 35 34 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 27 27 28 28 28 29 29 29 29 30 30 30 31 31 31 31 32 32 32 33 34 34 34 35 36 36 37 37 1 2 3 3 6 2 3 3 4 6 4 1 2 3 3 4 4 6 1 2 3 4 4 2 2 3 4 5 3 4 4 4 2 3 3 4 4 2 3 4 2 3 3 4 4 3 4 5 2 3 4 5 3 4 5 3 4 4 5 3 4 5 4 3 4 5 4 4 5 4 4 18 18 17 16 13 19 18 17 16 14 17 20 19 19 18 18 17 16 21 20 19 19 18 22 21 20 19 18 21 21 21 20 23 23 22 22 21 24 23 22 25 25 24 24 23 25 24 23 27 26 25 24 27 26 25 28 28 27 26 29 28 27 29 31 30 29 31 32 31 34 33 52945.000 59245.510 57344.400 36630.860 104201.590 62272.890 59094.420 36334.860 59358.340 104052.910 44683.520 61050.280 41023.390 61012.340 36364.590 68161.730 57862.340 103962.390 65036.590 44669.300 36756.500 68782.120 56285.160 71814.600 48573.580 37541.210 54679.800 81759.210 38741.920 70440.440 70440.440 53106.990 56942.920 70266.100 40374.460 71498.550 51633.690 61296.800 42446.930 50326.340 65694.730 75735.400 44957.180 74108.560 49251.130 47892.620 48467.920 75071.600 74459.110 51228.250 48032.470 73228.370 54927.080 47988.220 71277.690 58942.540 81379.590 48373.060 69269.670 63218.230 49216.110 67265.800 50537.680 72308.640 52348.270 63550.570 54649.120 57430.770 60705.400 96957.160 60670.810 0.249 0.155 0.002 0.041 -0.416 0.025 -0.004 -0.139 0.091 0.080 -0.156 -0.051 -0.099 0.413 0.007 -0.232 0.143 -0.161 0.037 -0.085 -0.149 0.028 0.123 0.141 -0.132 -0.131 0.222 0.285 -0.033 0.049 0.049 0.021 0.066 -0.075 -0.085 0.128 0.356 -0.058 -0.015 0.157 -0.205 0.116 -0.134 0.012 0.119 -0.115 -0.526 0.326 -0.101 -0.089 0.257 -0.249 -0.322 0.221 0.015 -0.075 0.195 0.008 0.051 -0.229 -0.025 -0.162 0.260 -0.065 0.254 -0.212 0.053 0.136 -0.158 0.089 0.048 0.30 0.10 0.10 0.10 0.20 0.20 0.10 0.10 0.15 0.10 0.20 0.15 0.10 0.15 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.15 0.15 0.10 0.20 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.20 0.20 0.10 0.10 0.15 0.10 0.15 0.15 0.10 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.10 0.10 0.20 0.10 0.10 0.6 1.2 0.0 0.3 -1.6 0.1 -0.0 -1.0 0.4 0.8 -0.6 -0.3 -0.7 2.0 0.1 -1.7 1.1 -0.9 0.3 -0.4 -1.1 0.2 0.9 0.7 -1.0 -1.0 1.1 1.4 -0.2 0.4 0.4 0.2 0.3 -0.4 -0.6 0.5 1.7 -0.4 -0.1 1.2 -1.6 0.9 -1.0 0.1 0.4 -0.9 -1.9 1.2 -0.8 -0.7 1.2 -1.9 -1.6 1.1 0.1 -0.3 1.5 0.1 0.4 -1.8 -0.2 -1.3 1.3 -0.6 2.0 -1.1 0.4 1.1 -0.6 1.1 0.4 -42.709 -26.929 -13.944 10.416 2.900 -32.448 -18.699 7.056 30.228 5.589 -70.871 -54.969 -55.380 -24.398 1.647 -0.476 36.460 7.824 -61.353 -68.711 -6.170 -3.210 42.537 -52.613 -83.024 -16.749 47.895 33.353 -30.415 -11.956 -11.956 51.871 -113.095 -57.530 -47.435 -18.275 53.731 -128.115 -67.963 52.716 -142.738 -80.460 -91.993 -35.498 48.081 -119.309 39.126 95.637 -170.312 -149.466 25.213 111.366 -181.800 5.775 126.472 -215.474 -90.903 -19.679 139.713 -249.552 -51.549 149.671 -90.096 -315.245 -135.377 153.716 -187.157 -244.835 127.094 -226.531 -307.407 58 38 38 39 39 3 4 4 4 35 34 36 35 38 38 39 39 4 5 5 5 rms deviation: 34 33 35 34 64335.140 59255.070 96706.280 59184.800 -0.038 -0.116 0.089 0.104 0.20 0.10 0.10 0.15 -0.1 -1.0 0.8 0.5 -373.474 60.669 -169.283 10.589 1.3956 Rotational constants (MHz) and kappa: 12564.3915 3190.07651 2874.84197 -0.93493309 +0.0074 0.0016 0.0016 0.00000012 Inertial constants and defect (uÅ**2): 40.2231239 158.422243 +0.000024 0.000081 175.793689 0.000099 -22.85168 0.00003 Quartic distortion constants: 1.4233 -4.5422 +0.0029 0.0079 -0.2436099 0.00016 -0.0127879 0.000068 26.67 0.18 Significant Digits and Correlation Matrix: 9 0.106 9 0.163 0.958 9 0.015 0.882 0.882 5 0.480 -0.098 -0.100 -0.285 5 0.674 -0.041 0.019 0.020 -0.166 4 0.143 -0.148 0.109 -0.001 -0.085 0.193 7 0.009 0.054 -0.071 -0.047 0.204 -0.082 -0.723 6 59 Table 10S. Microwave Spectrum of the Fifth Excited State of the Torsion of the CH2F Group of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: 138 Transition 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 15 15 15 16 16 16 1 1 2 1 2 2 1 2 1 0 0 1 1 2 2 3 0 2 1 2 2 2 0 0 1 2 3 3 1 0 2 3 2 0 1 1 2 3 3 4 0 1 1 2 2 1 0 1 1 1 2 0 1 1 2 3 0 1 1 4 3 3 5 4 5 5 4 6 7 7 7 6 6 5 5 8 7 7 7 6 8 9 9 9 8 7 6 9 10 8 7 9 11 11 11 9 9 8 8 12 12 11 11 10 12 13 13 13 12 11 14 14 14 14 13 16 16 15 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 15 15 15 16 16 16 1 1 2 1 2 3 1 2 2 1 0 1 1 2 2 3 1 3 1 2 2 3 1 0 1 2 3 3 2 0 2 3 3 0 0 1 2 3 3 4 1 2 2 3 3 0 1 2 2 2 3 1 2 2 3 4 1 2 2 obs. frequency 5 4 4 6 5 4 6 5 5 8 8 8 7 7 6 6 7 6 8 8 7 7 10 10 10 9 8 7 8 11 9 8 8 12 12 12 10 10 9 9 11 11 10 10 9 13 12 12 12 11 10 13 13 13 13 12 15 15 14 29549.730 31121.030 30351.880 35439.250 36407.950 47551.050 43507.440 42879.370 25116.330 53020.620 47968.180 47188.690 49676.180 48494.320 49114.300 48669.340 16328.770 47845.560 55823.440 54521.900 55379.950 48090.540 63188.900 59600.380 58893.220 60537.980 60866.520 60960.990 23835.070 65368.230 67973.800 67118.050 44194.390 71114.800 68166.450 70553.130 74283.720 73066.320 73298.370 73042.090 26344.610 41156.360 23958.710 49379.540 43208.760 74461.290 29610.800 43294.550 43294.550 24432.920 42125.920 33127.470 45586.200 26355.540 51769.380 66214.630 40727.450 50600.560 27849.790 obs.- weight calc. 0.299 0.039 -0.390 -0.022 -0.030 -0.410 0.077 0.149 -0.301 0.257 -0.140 0.206 0.200 0.241 -0.184 0.083 -0.153 0.020 0.034 -0.026 0.090 0.142 -0.083 -0.149 0.020 -0.041 0.223 0.365 -0.172 -0.334 0.066 -0.131 0.131 -0.261 -0.108 -0.042 0.152 -0.040 -0.175 0.107 0.138 -0.363 -0.267 -0.304 -0.475 -0.041 -0.215 0.206 0.206 -0.338 0.213 0.260 0.103 -0.037 0.132 -0.292 0.036 0.025 0.109 0.15 0.10 0.20 0.10 0.20 0.15 0.10 0.20 0.10 0.20 0.10 0.10 0.10 0.20 0.20 0.20 0.20 0.15 0.15 0.10 0.15 0.15 0.10 0.10 0.30 0.30 0.10 0.15 0.20 0.15 0.10 0.10 0.20 0.10 0.10 0.30 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.20 0.20 0.10 0.20 0.15 0.15 0.15 0.15 0.20 0.10 0.10 0.10 0.10 0.10 0.15 0.20 t 1.5 0.3 -1.5 -0.2 -0.1 -2.1 0.6 0.6 -2.4 1.0 -1.1 1.6 1.5 0.9 -0.7 0.3 -0.6 0.1 0.2 -0.2 0.5 0.7 -0.7 -1.2 0.1 -0.1 1.7 1.8 -0.6 -1.7 0.5 -1.0 0.5 -2.0 -0.8 -0.1 1.2 -0.3 -1.4 0.8 1.1 -1.8 -1.3 -1.1 -1.8 -0.3 -0.8 1.0 1.0 -1.7 1.1 1.0 0.8 -0.3 1.0 -2.5 0.3 0.1 0.4 distortion corrections total -0.558 -0.815 -0.529 -0.985 -1.018 -0.651 -2.272 -1.959 0.838 -1.580 -2.660 -2.362 -3.383 -2.640 -3.093 -2.358 -1.539 -0.079 -4.784 -3.830 -4.591 0.161 -3.197 -4.885 -4.589 -5.309 -5.155 -5.318 1.317 -6.328 -8.851 -7.392 4.321 -8.028 -9.968 -7.841 -11.675 -9.416 -9.957 -8.577 -9.297 -4.194 0.184 0.142 6.039 -12.144 -12.818 -5.996 -5.996 -1.265 7.943 -17.000 -8.267 -6.898 -2.439 3.577 -27.081 -14.388 -11.514 60 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 24 24 25 25 26 26 27 28 28 28 29 29 2 2 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 1 1 2 5 6 6 7 7 8 8 9 9 11 11 1 2 0 1 2 2 3 3 1 2 3 3 1 2 3 2 3 0 1 2 3 3 2 3 3 3 2 2 3 4 2 3 15 14 17 17 16 16 14 14 13 13 12 12 11 11 10 10 9 9 8 8 7 7 6 6 5 18 17 17 14 13 12 12 11 11 10 10 9 8 7 18 18 20 20 19 18 18 17 21 20 19 18 21 20 19 21 20 24 24 22 22 21 23 23 24 23 26 26 25 24 27 26 16 16 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 24 24 25 25 26 26 27 28 28 28 29 29 3 3 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 2 2 3 5 6 6 7 7 8 8 9 9 11 11 2 3 1 2 3 3 4 4 2 3 4 4 2 3 4 3 4 1 2 3 4 4 3 4 4 4 3 3 4 5 3 4 14 13 16 16 15 15 13 15 14 14 13 13 12 12 11 11 10 10 9 9 8 8 7 7 6 17 16 16 15 14 13 13 12 12 11 11 10 9 8 17 17 19 19 18 17 17 16 20 19 18 17 20 19 18 20 19 23 23 21 21 20 22 22 23 22 25 25 24 23 26 25 52859.700 38755.680 53304.780 53304.780 29720.580 54110.520 62641.880 109760.760 109929.850 109640.950 109649.840 109545.900 109546.200 109489.120 109489.120 109454.150 109454.150 109431.570 109431.570 109416.870 109416.870 109407.370 109407.370 109401.430 109401.430 56125.360 31976.170 55525.440 115764.590 115653.970 115654.470 115586.800 115586.800 115545.280 115545.280 115518.230 115518.230 115488.950 115488.950 34612.160 57108.460 56884.100 62073.880 58859.550 36138.090 67327.480 58987.060 65178.300 60777.980 67827.550 57491.660 44605.320 36590.010 55917.480 37390.480 54317.800 72644.080 74883.830 38607.860 70118.520 52753.640 40256.340 71181.190 72407.000 49999.850 75494.470 47817.440 48180.310 74579.630 51163.590 47767.080 -0.202 0.082 0.327 0.327 -0.234 0.125 0.504 -0.150 0.172 -0.088 0.000 0.075 0.109 0.024 0.019 0.079 0.079 -0.011 -0.011 -0.033 -0.033 -0.040 -0.040 -0.115 -0.115 -0.108 0.172 -0.163 -0.120 0.181 0.193 0.072 0.061 0.116 0.116 -0.091 -0.091 -0.039 -0.039 -0.200 0.064 0.372 0.210 -0.032 -0.004 -0.257 0.246 0.184 0.067 -0.111 0.079 -0.039 0.218 0.034 -0.094 0.126 -0.404 -0.072 0.304 0.004 -0.102 -0.077 0.068 0.290 0.092 -0.016 -0.253 -0.189 0.030 -0.051 0.073 0.15 0.10 0.20 0.20 0.10 0.15 0.20 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.20 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.15 0.20 0.10 0.15 0.15 0.10 0.15 0.10 0.20 0.15 0.15 0.10 0.15 0.20 0.10 0.10 -1.0 0.7 1.2 1.2 -1.8 0.6 1.9 -0.8 0.9 -0.7 0.0 0.4 0.6 0.2 0.1 0.6 0.6 -0.1 -0.1 -0.3 -0.3 -0.3 -0.3 -1.0 -1.0 -0.9 1.4 -0.8 -0.5 0.9 1.0 0.6 0.5 0.9 0.9 -0.7 -0.7 -0.3 -0.3 -0.8 0.5 2.0 1.1 -0.2 -0.0 -2.1 2.0 1.6 0.5 -0.9 0.7 -0.3 0.8 0.3 -0.7 0.6 -1.7 -1.1 1.5 0.0 -0.8 -0.4 0.6 1.1 0.5 -0.1 -2.0 -1.0 0.1 -0.4 0.6 -4.273 13.115 -18.309 -18.309 -17.611 -6.757 16.463 -33.283 -34.378 -31.364 -31.439 -28.973 -28.975 -26.323 -26.323 -23.372 -23.372 -20.087 -20.087 -16.453 -16.453 -12.459 -12.459 -8.101 -8.101 -22.834 -25.352 -9.987 -37.588 -34.993 -34.999 -32.143 -32.143 -28.994 -28.994 -25.504 -25.504 -17.424 -17.424 -34.824 -14.058 -51.227 -33.748 -19.053 8.001 2.861 33.792 -40.145 -25.046 0.960 40.505 -72.928 -6.221 47.024 -17.577 52.742 -78.408 -63.069 -32.233 -11.060 56.943 -50.466 -17.721 -25.963 57.630 -84.036 -127.241 42.741 105.912 -159.347 27.649 61 30 30 31 32 33 34 35 36 2 3 2 3 3 3 3 3 28 27 29 29 30 31 32 33 30 30 31 32 33 34 35 36 3 4 3 4 4 4 4 4 rms deviation: 27 26 28 28 29 30 31 32 54869.710 47747.230 58888.340 49026.980 50374.760 52211.230 54536.750 57340.800 -0.209 -0.001 -0.305 -0.239 -0.041 0.115 0.166 0.336 0.15 0.10 0.15 0.20 0.10 0.10 0.10 0.15 -1.1 -0.0 -1.7 -0.9 -0.3 1.0 1.7 2.1 -193.698 6.635 -229.386 -55.126 -96.551 -145.132 -200.589 -262.247 1.3477 Rotational constants (MHz) and kappa: 12518.560 3194.46003 2879.58447 +0.016 0.0022 0.0022 Inertial constants and defect (uÅ**2): 40.370384 158.204852 +0.000051 0.00011 Quartic distortion constants: 1.4931 -5.203 +0.0042 0.015 -0.9346662 0.0000002 175.504168 0.00013 -23.07107 0.00006 -0.258385 0.00032 -0.0137457 0.00011 25.90 0.79 Significant Digits and Correlation Matrix: 8 0.052 9 0.166 0.934 9 0.059 0.863 0.875 5 0.054 -0.169 -0.202 -0.551 4 0.860 0.007 0.114 0.189 -0.370 4 0.152 -0.166 0.165 0.026 -0.070 0.138 6 0.141 0.087 -0.111 -0.046 0.088 0.136 -0.774 6 62 Table 11S. Microwave Spectrum of the Sixth Excited State of the Torsion of the CH2F Group of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: Transition 3 4 5 7 8 9 10 10 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 0 1 2 1 1 3 3 3 1 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 3 8 8 9 9 10 10 11 11 12 12 3 3 3 6 8 7 8 7 11 14 12 11 11 10 10 9 9 8 8 7 7 6 6 5 16 11 10 10 9 9 8 8 7 7 6 4 5 6 8 9 10 11 11 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 0 1 2 1 1 3 3 3 2 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 3 8 8 9 9 10 10 11 11 12 12 rms deviation: 35 obs. frequency 4 4 4 7 9 8 9 8 10 15 13 12 12 11 11 10 10 9 9 8 8 7 7 6 17 12 11 11 10 10 9 9 8 8 7 24258.410 31170.840 36738.590 49755.140 53141.650 60968.840 67079.110 67230.770 23841.710 109942.970 109728.740 109728.940 109672.270 109672.270 109637.670 109637.670 109615.780 109615.780 109601.630 109601.630 109592.780 109592.780 109587.550 109587.550 115787.230 115738.770 115738.770 115712.480 115712.480 115695.450 115695.450 115684.380 115684.380 115677.770 115677.770 obs.- weight calc. -0.311 0.279 -0.166 0.118 0.056 0.196 0.076 -0.372 -0.027 -0.124 -0.041 -0.110 -0.118 -0.124 -0.119 -0.119 -0.023 -0.023 -0.070 -0.070 -0.071 -0.071 -0.147 -0.147 0.048 0.079 0.079 0.106 0.106 0.166 0.166 0.057 0.057 0.114 0.114 0.20 0.10 0.15 0.10 0.10 0.15 0.20 0.20 0.20 0.10 0.15 0.15 0.20 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.20 0.10 0.10 0.10 0.10 t -1.4 2.9 -1.0 1.4 9.9 1.3 0.3 -1.7 9.9 -1.3 -0.2 -0.7 -0.5 -0.6 -1.1 -1.1 -0.2 -0.2 -0.6 -0.6 -0.3 -0.3 -1.5 -1.5 0.6 0.7 0.7 1.0 1.0 0.7 0.7 0.5 0.5 1.1 1.1 distortion corrections total fixed -0.410 -0.862 -1.215 -3.608 -3.929 -5.586 -7.694 -7.960 0.689 -36.105 -31.248 -31.250 -28.218 -28.218 -24.813 -24.813 -21.007 -21.007 -16.784 -16.784 -12.137 -12.137 -7.061 -7.061 -42.906 -30.924 -30.924 -26.886 -26.886 -22.415 -22.415 -17.500 -17.500 -12.134 -12.134 9.4E-3 -0.101 -0.078 -0.350 0.742 -0.093 -0.131 -0.366 -1.506 -1.134 -0.690 -0.692 -0.523 -0.523 -0.412 -0.412 -0.333 -0.333 -0.273 -0.273 -0.225 -0.225 -0.184 -0.184 0.042 -0.533 -0.533 -0.432 -0.432 -0.356 -0.356 -0.295 -0.295 -0.245 -0.245 1.1289 Rotational constants (MHz) and kappa: 12474.798 3199.2486 +0.11 0.0085 2885.0769 0.0087 -0.934477 0.000003 Inertial constants and defect (uÅ**2): 40.512006 157.96805 +0.00034 0.00042 175.17005 0.00053 -23.3100 0.0008 -0.21559 fixed -0.012105 fixed Quartic distortion constants: 1.6442 -6.077 +0.0066 0.017 26.344 fixed 63 Significant Digits and Correlation Matrix: 8 -0.313 8 0.347 -0.556 8 -0.014 0.518 0.357 5 0.052 -0.115 0.044 -0.404 4 64 Table 12S. Microwave Spectrum of the First Excited State of the Lowest Bending Vibration of the CH2F Group of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: 214 Transition 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 0 1 1 0 0 1 1 2 2 0 1 0 1 1 1 1 2 2 3 3 1 0 0 1 1 2 2 1 1 0 1 1 2 2 2 3 4 4 0 1 1 2 0 0 1 1 2 2 3 0 1 1 0 0 1 1 1 2 2 3 3 4 4 4 4 3 3 2 5 4 5 5 5 4 4 4 3 3 2 5 6 6 6 6 5 4 7 6 7 7 6 6 6 5 4 4 3 8 8 7 6 8 8 8 7 7 6 5 9 9 8 9 9 9 9 8 8 8 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 0 0 2 1 0 1 1 2 2 1 2 0 0 1 2 1 2 2 3 3 2 1 0 0 1 2 2 2 2 1 1 1 1 2 2 3 4 4 1 2 2 3 1 0 1 1 2 2 3 1 2 2 1 0 0 1 1 1 2 obs. frequency 4 4 3 5 5 5 4 4 3 4 3 6 6 6 5 5 5 4 4 3 4 7 7 7 7 6 5 6 5 8 8 7 7 7 6 5 5 4 7 7 6 5 9 9 9 8 8 7 6 8 8 7 10 10 10 10 9 9 9 24065.730 15257.120 30784.140 37586.590 30024.180 29351.770 30937.380 30161.260 30315.230 12324.500 27102.820 35946.520 28384.340 35201.810 63011.100 37101.440 36179.090 36446.210 36254.060 36260.250 26447.710 47860.200 41827.920 35010.170 41042.460 42188.870 42609.580 33717.890 25806.410 52904.650 46872.510 49383.950 24535.710 48189.360 48806.380 48392.970 48339.770 48340.270 16620.130 35035.010 25229.130 47551.050 57929.410 53463.250 52691.170 55495.670 54179.660 55033.400 54477.000 18652.000 36523.410 24766.950 62964.500 59223.010 54757.100 58498.420 61582.300 39244.730 60157.930 obs.- weight calc. 0.323 -0.054 -0.352 -0.018 -0.039 0.333 -0.057 -0.118 -0.351 -0.312 0.199 0.021 0.230 -0.025 0.027 0.173 0.027 -0.073 0.159 -0.303 0.074 0.064 0.085 0.060 0.049 0.048 -0.145 -0.182 0.137 0.016 0.177 0.302 -0.398 -0.015 0.021 -0.303 0.067 0.069 0.011 -0.104 0.145 0.329 0.048 -0.075 0.080 0.378 0.182 -0.075 -0.218 -0.086 -0.093 -0.218 -0.022 -0.096 0.031 -0.065 0.340 0.223 -0.012 0.20 0.15 0.15 0.20 0.10 0.15 0.10 0.10 0.20 0.15 0.20 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.20 0.20 0.10 0.15 0.20 0.15 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.20 0.20 0.20 0.10 0.10 0.10 0.10 0.15 0.10 0.10 t 1.1 -0.2 -1.6 -0.1 -0.3 1.5 -0.4 -0.8 -1.2 -1.4 0.7 0.1 1.6 -0.2 0.2 0.6 0.2 -0.5 1.1 -1.4 0.3 0.4 0.6 0.3 0.3 0.3 -1.0 -1.3 1.0 0.1 1.2 2.1 -1.9 -0.1 0.1 -2.1 0.2 0.2 0.1 -0.5 0.5 1.5 0.3 -0.5 0.6 1.8 1.3 -0.5 -1.0 -0.3 -0.3 -0.8 -0.2 -0.7 0.2 -0.5 1.6 1.6 -0.1 distortion corrections total -0.323 -0.392 -0.138 -0.323 -0.618 -0.482 -0.697 -0.425 -0.468 -0.093 0.243 -1.042 -1.337 -0.856 -0.537 -1.226 -0.845 -0.946 -0.548 -0.552 0.523 -0.897 -1.609 -2.090 -1.377 -1.443 -1.649 -0.135 0.832 -1.353 -2.066 -2.921 -4.125 -2.247 -2.625 -1.953 -1.302 -1.303 -1.215 -0.316 1.128 0.790 -1.963 -3.221 -2.942 -4.137 -3.280 -3.917 -3.046 -2.132 -0.654 1.349 -2.768 -4.292 -5.550 -4.026 -5.623 -8.358 -4.566 65 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 2 3 3 0 2 0 0 1 1 2 3 3 3 5 5 4 0 1 2 0 0 1 1 2 2 2 3 3 0 1 1 1 3 0 1 1 2 2 1 3 3 4 0 1 2 2 3 0 3 4 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 0 1 7 7 6 10 8 10 10 10 9 9 8 8 7 6 5 7 11 11 9 11 11 11 11 10 10 9 9 8 12 12 12 12 10 13 13 12 12 11 13 11 10 10 14 13 13 12 12 14 12 11 15 14 13 13 13 12 11 11 11 11 10 10 9 9 8 8 7 7 6 16 15 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 3 3 1 3 1 0 1 1 2 2 3 3 5 5 5 1 2 3 1 0 0 1 1 2 2 3 3 1 2 0 1 2 1 2 2 3 3 1 2 2 3 1 2 3 3 4 1 2 3 2 3 3 4 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 1 2 8 8 7 9 7 11 11 11 10 10 9 9 8 7 6 6 10 10 8 12 12 12 12 11 11 10 10 9 11 11 13 13 11 12 12 11 11 10 14 12 13 11 13 12 12 11 11 15 13 12 14 13 12 12 14 13 14 12 12 12 11 11 10 10 9 9 8 8 7 15 14 61285.450 60484.700 60576.650 21010.820 46286.160 68035.960 64952.440 64294.460 67639.520 66123.680 21467.720 66547.180 66695.250 66476.150 66476.250 20911.510 23697.790 40012.420 45428.800 73163.380 70659.480 67576.230 70079.590 54264.550 72075.440 73827.050 72609.130 72836.410 26700.390 42007.880 73849.050 75854.650 36236.210 29994.880 44165.640 24998.990 51255.480 43344.300 81620.310 43921.420 31768.690 18229.860 33545.940 25765.330 52046.710 42188.870 67888.170 88965.660 51789.100 24924.450 48943.160 52982.170 41023.390 67925.030 96819.070 31797.890 28782.960 96970.810 96970.810 96797.390 96800.160 96730.590 96730.590 96691.650 96691.650 96668.160 96668.160 96652.600 96652.600 41238.520 28345.150 0.292 0.117 -0.122 -0.121 0.083 -0.081 -0.105 -0.165 0.285 0.030 -0.190 0.047 -0.056 -0.085 -0.071 0.185 0.159 0.435 0.352 -0.004 -0.231 0.015 -0.298 -0.074 -0.141 0.083 -0.130 0.009 -0.004 0.201 0.173 -0.225 0.364 -0.038 -0.003 0.143 -0.148 0.190 -0.050 -0.263 0.251 0.023 -0.020 0.162 0.132 0.009 0.467 -0.103 0.098 -0.255 -0.083 -0.106 -0.017 -0.067 -0.141 0.185 -0.029 -0.181 -0.181 -0.081 -0.161 0.069 0.004 0.058 0.057 0.308 0.308 -0.320 -0.320 -0.326 0.147 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.15 0.15 0.20 0.15 0.20 0.20 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.20 0.10 0.20 0.10 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.10 0.10 0.10 0.20 0.10 0.15 0.20 0.15 0.10 0.10 0.10 0.10 0.20 0.10 0.20 0.20 0.10 0.10 0.10 0.10 0.15 0.15 0.20 0.20 0.15 0.15 0.20 0.10 2.1 0.8 -0.9 -0.8 0.4 -0.6 -0.7 -1.2 2.0 0.2 -0.7 0.3 -0.4 -0.4 -0.3 0.7 0.7 1.5 1.2 -0.0 -1.6 0.1 -1.4 -0.5 -1.0 0.4 -0.4 0.1 -0.0 1.4 1.2 -1.0 1.7 -0.2 -0.0 1.0 -1.0 1.4 -0.4 -1.2 1.8 0.1 -0.1 1.1 0.9 0.1 1.6 -0.7 0.5 -0.9 -0.4 -0.8 -0.1 -0.5 -1.0 0.6 -0.2 -0.6 -0.6 -0.6 -1.1 0.5 0.0 0.3 0.3 1.1 1.1 -1.5 -1.5 -1.1 1.0 -5.563 -4.326 -4.460 -3.462 2.764 -3.812 -5.564 -5.336 -7.388 -6.126 -10.609 -5.992 -6.244 -4.030 -4.030 1.274 -5.286 -1.984 4.117 -5.140 -7.063 -8.816 -6.892 -14.491 -7.979 -10.039 -8.007 -8.453 -7.659 -3.071 -10.741 -8.713 -19.556 -10.606 -4.502 -0.547 0.483 7.465 -10.819 -25.371 -11.426 -18.524 -14.115 -2.394 -0.064 9.291 3.355 -11.166 -32.144 -24.482 -8.568 -0.983 11.017 4.214 -20.044 -31.687 -23.866 -19.625 -19.625 -17.550 -17.566 -15.468 -15.469 -13.097 -13.097 -10.411 -10.411 -7.395 -7.395 -22.590 -8.935 66 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 27 2 2 3 4 4 1 1 2 2 3 3 1 4 0 1 1 2 3 3 4 4 5 5 6 6 7 7 10 10 12 12 0 1 1 2 2 3 3 4 1 2 3 4 1 3 3 0 1 1 2 2 3 0 1 2 2 3 3 5 1 1 2 2 3 3 1 2 3 1 3 1 15 14 13 13 12 17 16 16 15 15 14 17 13 18 18 17 17 16 15 15 15 14 13 13 12 12 11 9 8 7 6 19 19 18 18 17 17 16 15 20 19 17 16 20 19 18 22 22 21 21 20 20 23 22 22 21 21 20 18 24 23 23 22 22 21 24 24 23 25 24 26 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 25 25 25 26 26 27 3 3 4 3 3 2 2 3 3 4 4 0 3 1 2 2 3 4 4 3 4 5 5 6 6 7 7 10 10 12 12 1 2 2 3 3 4 4 3 2 3 4 3 2 4 4 1 2 2 3 3 4 1 2 3 3 4 4 4 2 2 3 3 4 4 2 3 4 2 4 2 14 13 12 14 15 16 15 15 14 14 13 18 16 17 17 16 16 15 14 16 16 15 14 14 13 13 12 10 9 8 7 18 18 17 17 16 16 15 18 19 18 16 19 19 18 17 21 21 20 20 19 19 22 21 21 20 20 19 21 23 22 22 21 21 20 23 23 22 24 23 25 54071.620 39905.390 65284.320 38874.420 34664.500 54280.710 30195.720 55321.310 38895.760 68137.850 64405.390 104034.530 40443.260 49394.760 57134.540 32433.620 56736.820 68338.960 63355.220 53722.650 115167.360 115041.210 115054.800 114931.330 114931.730 114864.770 114864.770 114779.730 114779.730 114761.430 114761.430 53533.320 60097.090 35057.680 58321.340 37439.710 68622.240 62135.240 51566.150 63157.150 60075.680 60760.060 56838.160 41401.820 69490.090 59256.530 65814.400 69523.270 45061.620 64089.260 37435.390 70102.130 69808.930 48988.620 66340.480 38174.560 70849.360 56037.050 59145.450 76147.990 53131.190 68746.850 39330.090 71743.000 54433.170 57432.940 71299.990 72792.350 61838.720 74005.030 66296.290 0.126 -0.068 -0.092 -0.289 -0.235 -0.146 0.083 0.036 -0.023 0.060 -0.109 0.157 0.006 -0.057 -0.208 0.015 0.033 -0.157 0.030 0.047 -0.062 -0.217 -0.207 0.160 0.105 0.053 0.043 -0.036 -0.036 0.112 0.112 0.031 -0.214 0.053 0.125 -0.221 0.007 -0.112 -0.251 0.045 -0.026 0.037 0.145 0.041 -0.010 0.049 -0.010 -0.058 0.124 0.004 -0.158 0.139 0.188 -0.147 -0.124 -0.074 0.142 0.010 0.035 0.204 0.005 0.003 -0.173 0.242 0.117 -0.021 0.091 0.331 0.086 0.419 -0.322 0.10 0.10 0.10 0.20 0.20 0.10 0.20 0.10 0.10 0.20 0.15 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.20 0.20 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.20 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.20 0.10 0.15 0.10 0.9 -0.5 -0.7 -1.0 -0.8 -1.0 0.3 0.3 -0.2 0.2 -0.5 1.2 0.0 -0.3 -1.5 0.1 0.2 -1.1 0.2 0.2 -0.2 -1.6 -1.0 0.8 0.5 0.4 0.3 -0.3 -0.3 1.0 1.0 0.2 -1.5 0.4 0.9 -1.6 0.1 -0.8 -0.9 0.3 -0.2 0.3 1.2 0.3 -0.1 0.4 -0.1 -0.4 0.6 0.0 -1.1 0.5 1.4 -0.7 -0.9 -0.5 1.0 0.1 0.6 1.6 0.0 0.0 -1.2 0.8 0.9 -0.2 0.7 1.2 0.6 2.0 -2.4 -2.357 12.423 11.670 -40.340 -28.391 -14.465 -13.996 -4.269 13.247 5.515 15.479 -24.192 -32.974 -32.396 -18.160 -20.454 -6.804 5.790 20.021 -62.718 -33.895 -31.848 -31.955 -29.214 -29.219 -26.286 -26.286 -15.375 -15.375 -6.141 -6.141 -37.564 -22.369 -28.393 -10.041 11.937 5.678 25.261 -41.445 -27.098 -14.054 31.060 -44.729 -48.621 3.797 37.156 -53.658 -38.112 -60.610 -24.648 -2.281 1.759 -59.299 -73.500 -31.318 -11.595 -1.201 48.571 -86.906 -51.171 -86.946 -38.936 -23.715 -5.226 52.778 -100.587 -47.508 -10.454 -114.087 -17.013 -127.178 67 27 30 30 30 31 32 33 34 35 36 37 37 38 5 1 3 4 3 3 3 3 3 3 3 4 3 22 30 27 27 28 29 30 31 32 33 34 33 35 27 30 30 30 31 32 33 34 35 36 37 37 38 6 2 4 4 4 4 4 4 4 4 4 5 4 rms deviation: 21 29 26 26 27 28 29 30 31 32 33 32 34 103993.410 96900.370 48954.070 16827.960 49261.820 50026.680 51270.700 53007.230 55239.050 57958.870 61147.060 61190.620 64772.710 -0.039 -0.006 -0.347 0.432 -0.059 0.066 0.125 0.421 0.416 0.326 -0.139 -0.137 -0.250 0.10 0.10 0.10 0.20 0.15 0.15 0.15 0.15 0.15 0.15 0.20 0.15 0.10 9.9 9.9 -2.6 1.6 -0.3 0.3 0.6 2.1 2.1 1.7 -0.5 -0.8 9.9 46.681 -102.447 15.064 -152.947 -7.394 -35.724 -70.186 -110.862 -157.583 -209.854 -266.809 111.717 -327.215 1.3434 Rotational constants (MHz) and kappa: 12745.2260 3176.78114 2859.03816 -0.93571982 +0.0071 0.0013 0.0013 0.00000010 Inertial constants and defect (uÅ**2): 39.6524217 159.085267 +0.000022 0.000063 176.765418 0.000078 -21.97227 0.00003 Quartic distortion constants: 1.3016 -5.4526 +0.0024 0.012 -0.2163283 0.00016 -0.0111791 0.000055 25.40 0.29 Significant Digits and Correlation Matrix: 9 0.236 9 0.260 0.934 9 0.103 0.803 0.821 5 0.267 0.001 -0.045 -0.358 5 0.575 0.088 0.137 0.308 -0.522 4 0.001 -0.151 0.176 0.043 -0.059 0.037 7 0.096 0.074 -0.096 -0.012 -0.046 0.121 -0.624 6 68 Table 13S. Microwave Spectrum of the Ground Vibrational State of the sc Conformer of (Fluoromethyl)cyclopropane Watson S-reduction: Total number of transitions: 293 Transition 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 0 1 1 1 1 1 1 1 1 4 4 1 1 4 4 1 1 1 1 1 2 0 1 1 2 1 1 0 1 1 2 2 0 1 1 5 5 7 7 1 2 0 1 3 4 5 5 6 6 7 7 9 9 0 1 2 2 3 0 1 2 3 2 3 3 2 3 4 3 1 0 4 5 2 1 6 5 6 7 6 5 7 8 7 7 7 7 9 9 8 8 7 9 9 8 5 4 3 2 9 9 10 10 7 6 6 5 5 4 4 3 2 1 11 10 10 9 8 11 11 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 1 2 2 0 2 2 2 0 2 5 5 2 0 5 5 2 2 0 2 2 3 1 2 2 3 1 2 1 2 2 3 3 1 0 2 5 5 7 7 2 3 1 0 3 4 5 5 6 6 7 7 9 9 1 2 3 3 4 1 0 obs. frequency 3 2 1 4 2 3 2 5 4 0 1 3 6 1 2 5 4 7 6 5 4 8 7 6 6 8 8 8 8 7 7 6 10 10 9 6 5 4 3 8 8 11 11 8 7 7 6 6 5 5 4 3 2 10 9 9 8 7 12 12 27567.110 18778.030 17454.590 24167.640 48481.020 47030.980 17074.300 31909.400 53981.270 91305.540 91305.540 16649.610 39686.640 98709.830 98709.830 20510.530 16214.320 47474.340 21327.710 15804.670 29619.380 61686.510 22266.800 15460.030 30512.550 67430.850 80699.460 12523.290 23327.470 15218.730 30707.510 28858.950 75148.590 70671.130 87134.890 74080.150 74080.150 74058.630 74058.630 15117.120 30968.640 81923.620 78294.220 81684.910 81534.290 81496.130 81496.130 81477.810 81477.810 81467.210 81467.210 81455.830 81455.830 16190.710 15186.400 31305.370 27678.140 41787.980 88744.130 85850.670 obs.- weight calc. 0.030 0.069 0.014 -0.078 -0.014 -0.136 0.185 0.073 0.054 0.186 0.187 -0.133 0.094 0.019 0.034 -0.102 0.042 0.052 -0.217 -0.049 0.215 -0.053 -0.018 -0.048 0.168 0.020 0.038 0.252 0.061 -0.175 -0.071 0.072 -0.097 -0.016 0.372 0.063 0.020 0.251 0.251 0.035 0.209 -0.062 0.195 0.134 0.017 0.007 -0.100 -0.063 -0.064 0.041 0.041 -0.068 -0.068 -0.143 -0.087 0.162 0.113 -0.367 -0.251 0.174 0.20 0.20 0.20 0.10 0.15 0.15 0.20 0.20 0.20 0.15 0.15 0.10 0.15 0.10 0.10 0.20 0.15 0.15 0.10 0.10 0.20 0.15 0.10 0.10 0.15 0.15 0.10 0.20 0.15 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.15 0.15 0.15 0.10 0.15 0.10 0.10 0.15 0.15 0.15 0.15 0.10 0.10 0.15 0.15 0.10 0.10 0.15 0.10 0.10 0.20 0.15 0.15 0.10 t 0.1 0.3 0.1 -0.6 -0.1 -0.7 0.7 0.3 0.2 1.0 1.0 -1.1 0.5 0.2 0.3 -0.4 0.2 0.3 -1.7 -0.4 0.9 -0.3 -0.1 -0.4 0.9 0.1 0.3 1.0 0.3 -1.4 -0.6 0.6 -0.8 -0.1 2.0 0.3 0.1 1.3 1.3 0.3 1.1 -0.5 1.6 0.7 0.1 0.0 -0.5 -0.5 -0.5 0.2 0.2 -0.6 -0.6 -0.8 -0.7 1.3 0.4 -1.9 -1.3 1.4 distortion corrections total higher -0.209 -0.094 -0.005 -0.610 -0.636 -0.610 0.080 -1.200 -1.127 -2.398 -2.398 0.221 -2.072 -3.149 -3.149 -0.602 0.422 -3.267 -1.067 0.673 -0.086 -3.527 -1.783 0.945 0.089 -7.245 -5.907 -3.177 -2.824 1.186 0.133 0.435 -6.827 -9.017 -7.929 -8.942 -8.942 -8.611 -8.611 1.322 0.106 -9.117 -11.705 -12.354 -12.159 -11.991 -11.990 -11.809 -11.809 -11.611 -11.611 -11.150 -11.150 -7.554 1.260 -0.044 1.699 -0.011 -11.914 -14.808 2.1E-5 1.3E-3 1.3E-3 -1.7E-5 1.3E-3 1.3E-3 1.3E-3 -1.4E-5 1.3E-3 0.236 0.236 1.3E-3 -9.8E-6 0.236 0.236 1.3E-3 1.3E-3 -5.5E-6 1.4E-3 1.3E-3 0.014 5.9E-5 1.4E-3 1.3E-3 0.014 7.5E-5 1.5E-3 1.0E-4 1.5E-3 1.3E-3 0.014 0.014 9.5E-5 9.6E-6 1.6E-3 4.6E-4 4.6E-4 2.3E-4 2.3E-4 1.4E-3 0.014 1.2E-4 1.5E-5 3.3E-4 5.5E-4 7.1E-4 7.0E-4 7.6E-4 7.6E-4 6.3E-4 6.3E-4 -5.3E-4 -5.3E-4 2.6E-4 1.4E-3 0.014 0.014 0.069 1.4E-4 2.2E-5 69 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 1 4 6 6 7 7 8 8 9 9 1 2 3 0 1 4 4 6 6 7 7 8 8 9 9 11 11 12 12 1 2 2 3 3 1 1 2 4 4 6 6 8 8 9 9 10 10 0 1 2 2 3 0 1 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 10 7 6 5 5 4 4 3 3 2 11 10 10 12 12 9 8 7 6 6 5 5 4 4 3 2 1 1 0 12 12 11 11 10 13 12 12 10 9 8 7 6 5 5 4 4 3 14 13 13 12 11 14 13 11 10 9 8 8 7 7 6 6 5 5 4 4 3 3 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 4 6 6 7 7 8 8 9 9 2 3 4 1 0 4 4 6 6 7 7 8 8 9 9 11 11 12 12 2 3 3 4 4 0 2 1 4 4 6 6 8 8 9 9 10 10 1 2 3 3 4 1 1 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 11 8 7 6 6 5 5 4 4 3 10 9 9 13 13 10 9 8 7 7 6 6 5 5 4 3 2 2 1 11 11 10 10 9 14 13 13 11 10 9 8 7 6 6 5 5 4 13 12 12 11 10 15 14 12 11 10 9 9 8 8 7 7 6 6 5 5 4 4 3 3 99778.770 88965.850 88890.670 88890.670 88876.840 88876.840 88867.870 88867.870 88862.210 88862.210 15454.470 26960.210 42091.540 95615.450 93341.980 96385.310 96403.490 96304.880 96304.880 96287.350 96287.350 96276.100 96276.100 96268.510 96268.510 96259.600 96259.600 96256.850 96256.850 15945.130 32245.060 26195.020 42094.050 41292.960 100773.710 112229.790 95211.060 103818.400 103848.670 103720.810 103720.810 103684.670 103684.670 103675.470 103675.470 103668.590 103668.590 23190.380 16677.670 32864.610 25420.460 40916.820 109505.590 111532.530 111784.590 111302.470 111138.970 111138.970 111111.630 111111.630 111094.110 111094.110 111082.440 111082.440 111074.240 111074.240 111068.330 111068.330 111064.090 111064.090 111060.950 -0.202 0.054 -0.068 -0.072 0.040 0.040 -0.104 -0.104 0.133 0.133 -0.163 -0.132 0.175 -0.196 -0.013 -0.057 -0.016 -0.235 -0.244 0.000 0.000 0.016 0.016 -0.030 -0.030 0.067 0.067 0.049 0.049 0.068 0.306 -0.061 0.076 0.106 0.072 -0.261 0.091 0.320 0.048 -0.321 -0.341 -0.110 -0.110 0.160 0.160 -0.109 -0.109 0.036 -0.081 0.222 -0.287 0.140 -0.144 -0.182 0.176 -0.162 0.054 0.009 0.118 0.117 0.005 0.005 0.030 0.030 0.013 0.013 -0.002 -0.002 0.095 0.095 0.189 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.20 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.15 0.15 0.10 0.20 0.10 0.10 0.10 0.10 0.15 0.10 0.15 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.20 0.20 0.10 0.10 0.15 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -1.7 0.4 -0.5 -0.6 0.3 0.3 -0.8 -0.8 1.1 1.1 -0.9 -0.7 0.7 -1.6 -0.1 -0.3 -0.1 -1.9 -1.9 0.0 0.0 0.1 0.1 -0.2 -0.2 0.4 0.4 0.3 0.3 0.5 1.2 -0.5 0.6 0.9 0.6 -1.4 0.7 1.7 0.3 -1.7 -1.8 -0.9 -0.9 1.3 1.3 -0.9 -0.9 0.2 -0.6 0.9 -1.1 1.1 -1.2 -1.0 0.9 -0.9 0.4 0.1 0.9 0.9 0.0 0.0 0.2 0.2 0.1 0.1 -0.0 -0.0 0.8 0.8 1.5 -13.163 -15.863 -15.450 -15.450 -15.227 -15.227 -14.983 -14.983 -14.715 -14.715 0.884 2.675 0.549 -15.269 -18.358 -20.312 -20.259 -19.767 -19.767 -19.515 -19.515 -19.243 -19.243 -18.948 -18.948 -18.273 -18.273 -17.891 -17.891 0.056 -0.988 3.852 0.895 0.752 -22.394 -20.265 -30.604 -25.483 -25.412 -24.819 -24.819 -24.231 -24.231 -23.906 -23.906 -23.553 -23.553 -20.286 -1.385 -1.956 5.158 1.460 -23.821 -31.511 -32.438 -31.388 -30.665 -30.664 -30.338 -30.338 -30.003 -30.003 -29.646 -29.646 -29.262 -29.262 -28.847 -28.847 -28.400 -28.400 -27.920 1.9E-3 7.4E-4 1.2E-3 1.2E-3 1.1E-3 1.1E-3 8.4E-4 8.4E-4 1.5E-4 1.5E-4 1.5E-3 0.014 0.070 1.7E-4 2.9E-5 1.0E-3 9.7E-4 1.6E-3 1.6E-3 1.8E-3 1.8E-3 1.6E-3 1.6E-3 1.0E-3 1.0E-3 -1.9E-3 -1.9E-3 -4.6E-3 -4.6E-3 1.5E-3 0.015 0.014 0.070 0.070 3.8E-5 2.3E-3 -1.4E-3 1.3E-3 1.2E-3 2.2E-3 2.2E-3 2.5E-3 2.5E-3 2.1E-3 2.1E-3 1.2E-3 1.2E-3 9.1E-4 1.6E-3 0.015 0.015 0.071 2.3E-4 5.3E-4 8.1E-4 1.5E-3 2.9E-3 2.9E-3 3.4E-3 3.4E-3 3.6E-3 3.6E-3 3.4E-3 3.4E-3 2.7E-3 2.7E-3 1.1E-3 1.1E-3 -1.4E-3 -1.4E-3 -5.0E-3 70 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 13 1 2 3 3 0 1 2 3 4 6 6 7 7 10 10 11 11 1 1 2 2 3 3 1 1 2 2 3 3 1 2 2 3 3 4 2 3 4 0 2 2 3 4 4 0 2 2 3 4 4 2 2 3 3 4 4 0 1 2 2 3 4 2 2 3 3 4 4 1 2 1 14 13 13 12 15 15 14 13 12 10 9 9 8 6 5 5 4 16 15 15 14 14 13 17 16 16 15 15 14 17 17 16 16 15 15 17 16 16 20 19 18 18 17 16 21 20 19 18 18 17 21 20 20 19 19 18 23 22 22 21 20 20 23 22 22 21 21 20 24 24 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 13 2 3 4 4 1 1 1 3 4 6 6 7 7 10 10 11 11 2 2 3 3 4 4 2 2 3 3 4 4 2 3 3 4 4 5 3 4 5 1 3 3 4 5 5 1 3 3 4 5 5 3 3 4 4 5 5 1 2 3 3 4 5 3 3 4 4 5 5 2 3 2 13 12 12 11 16 16 15 14 13 11 10 10 9 7 6 6 5 15 14 14 13 13 12 16 15 15 14 14 13 16 16 15 15 14 14 16 15 15 19 18 17 17 16 15 20 19 18 17 17 16 20 19 19 18 18 17 22 21 21 20 19 19 22 21 21 20 20 19 23 23 111060.950 17669.070 24681.200 42171.500 40435.020 116515.070 115929.630 111861.660 118596.510 118689.950 118558.880 118558.880 118525.470 118525.470 118479.870 118479.870 118472.610 118472.610 33942.920 18930.370 34436.230 24022.740 42265.080 39836.070 35850.060 20467.590 35397.880 23491.390 42408.100 39115.540 22277.120 36479.470 23129.650 42611.920 38275.780 53708.800 22975.900 37330.220 53625.040 39409.800 39003.300 23062.930 43243.780 53548.160 52549.020 42075.700 40440.890 23416.880 35230.460 53484.110 52064.620 41990.850 24059.130 44240.760 34152.950 53441.130 51471.360 47280.500 34682.440 43646.480 25006.250 33120.360 53427.820 45401.970 26266.080 45667.970 32183.350 53454.020 49911.540 40536.230 47248.900 0.189 0.088 -0.018 -0.134 0.122 -0.127 -0.027 0.186 -0.423 -0.324 0.281 0.187 0.189 0.187 -0.011 -0.011 -0.060 -0.060 0.081 -0.023 -0.272 -0.062 0.105 -0.159 -0.065 0.228 -0.031 0.058 -0.085 0.126 -0.089 -0.037 -0.023 -0.034 0.118 -0.167 -0.069 -0.176 -0.228 0.366 0.190 0.160 0.009 0.002 0.299 0.241 -0.033 0.001 -0.054 -0.099 0.161 0.146 -0.368 0.114 -0.192 -0.041 -0.074 0.403 0.305 -0.226 0.072 0.008 -0.041 -0.078 -0.180 -0.253 -0.148 0.035 0.244 0.166 -0.055 0.10 0.10 0.15 0.10 0.15 0.10 0.10 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.10 0.10 0.20 0.10 0.20 0.10 0.15 0.10 0.15 0.10 0.15 0.20 0.10 0.15 0.10 0.20 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.15 0.10 0.20 0.10 0.20 0.10 0.10 0.10 0.20 0.10 0.20 0.10 0.10 0.20 0.20 0.20 0.10 0.20 0.10 0.10 0.15 0.10 0.20 0.10 0.10 0.10 0.20 1.5 0.7 -0.1 -1.1 0.6 -1.1 -0.2 1.0 -2.3 -1.7 1.5 1.0 1.0 1.0 -0.1 -0.1 -0.5 -0.5 0.3 -0.2 -1.1 -0.5 0.6 -1.3 -0.3 1.8 -0.2 0.2 -0.7 0.7 -0.7 -0.1 -0.2 -0.3 1.0 -0.7 -0.6 -1.4 -1.9 2.0 1.0 1.3 0.1 0.0 1.6 2.0 -0.1 0.0 -0.2 -0.8 1.3 1.2 -1.5 0.9 -0.8 -0.3 -0.6 1.6 1.2 -0.9 0.6 0.0 -0.3 -0.6 -1.0 -2.0 -0.6 0.3 2.0 1.4 -0.2 -27.920 -3.625 6.470 1.627 2.510 -29.086 -30.635 -44.503 -38.649 -38.346 -37.365 -37.364 -36.992 -36.991 -35.808 -35.808 -35.359 -35.359 -27.135 -6.862 -5.416 7.626 1.930 4.000 -34.219 -11.291 -8.150 8.424 2.105 6.017 -17.082 -11.726 8.638 2.064 8.602 2.781 8.022 11.737 3.691 -71.815 -21.932 6.318 0.874 4.694 5.413 -84.006 -28.817 3.253 19.146 5.753 7.662 -37.048 -1.457 -2.729 22.935 6.809 10.670 -112.108 -68.390 -46.730 -8.096 26.317 7.778 -57.957 -16.931 -10.056 28.865 8.549 19.612 -97.957 -70.805 -5.0E-3 1.7E-3 0.015 0.071 0.072 2.6E-4 1.6E-4 -1.3E-3 1.5E-3 2.1E-3 3.7E-3 3.7E-3 4.4E-3 4.4E-3 4.5E-3 4.5E-3 3.2E-3 3.2E-3 3.8E-3 1.9E-3 0.016 0.015 0.071 0.072 4.5E-3 2.1E-3 0.017 0.015 0.072 0.073 2.5E-3 0.018 0.015 0.073 0.074 0.241 0.015 0.076 0.242 5.6E-3 0.021 0.015 0.076 0.244 0.247 6.9E-3 0.023 0.014 0.078 0.246 0.250 0.026 0.014 0.079 0.079 0.248 0.253 0.010 9.2E-3 0.028 0.014 0.079 0.250 0.032 0.013 0.085 0.079 0.253 0.261 0.016 0.035 71 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 36 36 36 36 37 2 3 3 4 4 5 1 2 3 4 4 5 1 2 2 3 3 4 4 5 2 3 4 5 5 1 3 3 4 4 5 5 1 2 3 3 4 5 2 3 5 2 3 4 4 5 5 1 2 3 3 4 4 5 5 2 3 4 4 5 5 2 3 4 4 5 2 3 4 5 4 23 23 22 22 21 20 25 24 24 23 22 21 26 26 25 25 24 24 23 22 26 25 25 24 23 28 27 26 26 25 25 24 29 28 28 27 27 26 29 28 27 30 29 29 28 28 27 32 31 31 30 30 29 29 28 32 31 31 30 30 29 33 32 32 31 31 34 33 32 32 34 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 36 36 36 36 37 3 4 4 5 5 6 2 3 4 5 5 6 2 3 3 4 4 5 5 6 3 4 5 6 6 2 4 4 5 5 6 6 2 3 4 4 5 6 3 4 6 3 4 5 5 6 6 2 3 4 4 5 5 6 6 3 4 5 5 6 6 3 4 5 5 6 3 4 5 6 5 22 22 21 21 20 19 24 23 23 22 21 20 25 25 24 24 23 23 22 21 25 24 24 23 22 27 26 25 25 24 24 23 28 27 27 26 26 25 28 27 26 29 28 28 27 27 26 31 30 30 29 29 28 28 27 31 30 30 29 29 28 32 31 31 30 30 33 32 31 31 33 27841.860 46558.010 31393.580 53530.020 48932.470 64538.770 43496.300 29726.450 47569.920 53666.520 47825.940 64149.060 46438.040 51183.560 31903.630 48705.190 30441.990 53874.460 46607.760 63679.520 34347.410 30359.480 54163.980 64606.370 63117.080 52191.730 51341.420 30581.250 54545.780 43955.790 64469.960 62446.920 54984.400 39891.500 52836.890 31130.250 55028.800 64355.440 42902.620 32022.340 64271.400 46010.800 33265.630 56328.300 40112.940 64227.800 59661.550 63018.640 49170.350 57965.890 34860.710 57156.860 39083.020 64235.270 58451.160 52341.590 36798.370 58110.260 38268.280 64304.520 57105.250 55491.300 39060.090 59189.900 37715.590 64446.190 58594.660 41616.700 37465.610 64671.120 61725.930 0.069 -0.132 -0.046 0.114 0.065 0.007 0.128 0.199 -0.135 0.151 0.066 0.359 0.075 0.063 0.067 -0.039 0.177 0.267 -0.020 0.048 -0.477 0.076 0.025 -0.095 0.007 0.179 -0.319 -0.048 0.109 0.440 -0.041 0.024 0.298 0.102 -0.234 -0.090 0.294 0.112 0.036 -0.028 0.008 0.123 -0.180 -0.037 -0.062 -0.165 0.031 0.225 -0.113 -0.250 -0.193 -0.318 -0.112 -0.166 -0.038 -0.142 -0.347 -0.255 0.037 -0.038 -0.195 -0.139 -0.322 -0.206 0.007 0.019 -0.188 -0.431 0.033 0.219 -0.409 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.15 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.10 0.20 0.10 0.15 0.10 0.10 0.10 0.15 0.20 0.10 0.15 0.10 0.10 0.15 0.20 0.15 0.10 0.15 0.10 0.15 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.10 0.15 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.15 0.15 0.10 0.10 0.10 0.10 0.20 0.10 0.10 0.15 0.6 -1.1 -0.4 0.9 0.5 0.1 1.1 1.6 -0.7 1.2 0.5 1.9 0.6 0.3 0.4 -0.3 1.4 2.2 -0.2 0.4 -1.9 0.6 0.1 -0.8 0.1 1.5 -1.7 -0.2 0.9 2.4 -0.3 0.2 1.6 0.4 -1.2 -0.7 1.6 0.9 0.2 -0.2 0.1 1.0 -1.5 -0.1 -0.5 -1.4 0.3 1.4 -0.9 -1.3 -1.6 -2.6 -0.9 -1.4 -0.3 -1.2 -1.9 -1.4 0.3 -0.3 -1.6 -0.8 -1.7 -1.7 0.1 0.2 -1.7 -1.7 0.3 1.8 -2.2 -28.177 -15.557 30.124 8.983 25.751 10.356 -114.191 -41.957 -22.516 8.915 32.978 13.397 -131.335 -101.618 -58.275 -31.100 26.926 8.154 41.096 17.293 -76.997 21.585 6.489 16.479 22.281 -168.607 -53.733 13.198 3.692 58.364 18.818 28.624 -189.014 -120.501 -68.032 1.384 -0.476 21.042 -144.501 -14.194 22.987 -169.447 -33.793 -13.891 76.890 24.454 58.203 -259.536 -194.998 -123.887 -57.537 -23.606 77.875 25.210 71.950 -220.932 -85.369 -35.615 74.921 24.987 87.383 -247.185 -117.007 -50.106 67.325 23.491 -273.849 -151.941 54.480 20.408 -87.135 0.013 0.088 0.079 0.256 0.266 0.666 0.021 0.013 0.092 0.259 0.272 0.672 0.027 0.045 0.013 0.097 0.075 0.263 0.277 0.680 0.015 0.072 0.267 0.674 0.690 0.041 0.109 0.067 0.272 0.285 0.680 0.701 0.050 0.023 0.117 0.062 0.277 0.686 0.031 0.056 0.693 0.041 0.050 0.290 0.285 0.699 0.742 0.079 0.054 0.147 0.044 0.298 0.279 0.706 0.758 0.070 0.038 0.308 0.270 0.714 0.775 0.089 0.034 0.318 0.258 0.722 0.112 0.033 0.241 0.730 0.346 72 37 38 38 38 39 39 40 40 41 41 42 42 43 44 44 45 46 47 47 48 4 3 4 4 3 4 4 5 4 5 4 5 5 4 5 5 5 4 5 5 33 35 35 34 36 35 36 35 37 36 38 37 38 40 39 40 41 43 42 43 37 38 38 38 39 39 40 40 41 41 42 42 43 44 44 45 46 47 47 48 5 4 5 5 4 5 5 6 5 6 5 6 6 5 6 6 6 5 6 6 rms deviation: 32 34 34 33 35 34 35 34 36 35 37 36 37 39 38 39 40 42 41 42 37551.120 47456.030 63177.540 37996.920 50642.860 38819.740 40028.160 47907.900 41621.720 46649.050 43589.820 45620.480 44873.280 48557.400 44452.060 44392.140 44721.420 57991.390 45457.950 46611.070 0.094 -0.154 -0.373 0.106 -0.261 -0.007 -0.087 -0.135 -0.023 -0.134 -0.105 -0.031 -0.057 -0.083 0.208 0.094 0.210 0.284 0.252 0.427 0.10 0.10 0.15 0.20 0.15 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.15 0.10 0.10 0.10 0.10 0.10 0.15 0.8 -1.3 -2.0 0.4 -1.4 -0.1 -0.7 -1.2 -0.2 -1.2 -0.9 -0.3 -0.5 -0.5 1.8 0.8 1.8 5.0 2.2 2.4 35.873 -228.725 -109.889 11.091 -268.853 -20.155 -57.987 167.142 -102.282 166.459 -152.610 158.291 141.646 -267.887 115.754 80.064 34.238 -457.025 -21.824 -87.929 0.221 0.044 0.362 0.197 0.059 0.170 0.141 0.802 0.111 0.781 0.083 0.749 0.706 0.039 0.652 0.586 0.510 0.055 0.425 0.334 1.2673 Rotational constants (MHz) and kappa: 9733.8910 3814.65778 3588.78083 -0.92648563 +0.0086 0.0022 0.0022 0.00000015 Inertial constants and defect (uÅ**2): 51.919533 132.483464 +0.000046 0.000076 140.821939 0.000086 -43.58106 0.00005 Quartic distortion constants: 2.2950 -0.62163 +0.0057 0.0063 -0.2477220 0.00011 0.0872944 0.000048 20.5 6.4 0 fixed 4.753 0.40 Sextic and higher distortion constants: 0 0 0 +fixed fixed fixed 0 fixed +- 0 fixed Significant Digits and Correlation Matrix: 8 0.191 9 0.185 0.986 9 0.106 0.949 0.960 5 0.469 -0.064 -0.126 -0.251 5 0.900 -0.027 -0.023 -0.085 0.408 4 0.079 -0.051 0.092 0.093 -0.432 0.172 7 -0.306 0.026 -0.055 -0.049 0.201 -0.435 -0.814 6 0.807 -0.030 -0.042 -0.132 0.624 0.937 0.052 -0.361 3 References (1) Mathew, L.; Warkentin, J. The Cyclopropylmethyl Free-Radical Clock. Calibration for the 30-89° C Range. J. Am. Chem. Soc. 1986, 108, 7981-7984. 73 (2) Kraft, B. M.; Lachicotte, R. J.; Jones, W. D. Aliphatic and Aromatic CarbonFluorine Bond Activation with Cp*2ZrH2: Mechanisms of Hydrodefluorination. J. Am. Chem. Soc. 2001, 123, 10973-10979. (3) Watson, J. K. G.: Vibrational Spectra and Structure; Elsevier: Amsterdam, 1977; Vol. 6. (4) Hamilton, W. C.: Statistics in Physical Science; The Ronald Press Company: New York, 1964. 74
