Microwave Spectrum, Structure and Quantum Chemical
Studies of a Compound of Potential Astrochemical and
Astrobiological Interest: Z-3-Amino-2-propenenitrile
Eva Askeland,† Harald Møllendal,*,† Einar Uggerud,† Jean-Claude Guillemin,‡
Juan-Ramon Aviles Moreno,§ Jean Demaison,§ and Thérèse R. Huet§
Supporting Information
Department of Chemistry, University of Oslo, Post Office Box 1033 Blindern, NO-0315 Oslo,
Norway, UMR CNRS 6226, Ecole Nationale Supérieure de Chimie de Rennes F-35700 Rennes,
France, Laboratoire de Physique des Lasers, Atomes, et Molécules, UMR CNRS 8523,
Université de Lille I, Bat. P5, F-59655 Villeneuve d’Ascq, France,
*Corresponding author. E-mail: harald.mollendal@kjemi.uio.no. Tel: +47 2285 5674.
Fax: +47 2285 5441
†
University of Oslo
‡Ecole Nationale Supérieure de Chimie de Rennes
§
Université de Lille1
1
Preparation of Cyanoacetylenes
Cyanoacetylene was prepared according to the procedure of Moureu and
Bongrand1 as modified by Miller and Lemmon.2
Cyanoacetylene-d.3 Cyanoacetylene (3 g, 59 mmol), deuterated water (3 mL) and
potassium carbonate (50 mg) were introduced under nitrogen in a Schlenk flask equipped
with a stirring bar and the biphasic mixture was then vigorously stirred for 20 min. The
Schlenk flask was attached to a vacuum line (10-1 mbar) equipped with two traps. The
water was condensed in the first trap cooled at –50 °C and the cyanoacetylene was
condensed in the second one cooled at -120 °C. The sequence was repeated three times
by addition of D2O and potassium carbonate to the partially deuterated cyanoacetylene.
The cell containing the cyanoacetylene was then attached to a vacuum line equipped with
a short tube (φ: 3 cm, L: 15 cm) containing in half-section P4O10 (20 g) and a trap.
Residual water was removed by P4O10 and the deuterocyanoacetylene was condensed in
the trap cooled at –120 °C. A pure and dry sample (2.06 g, 40 mmol) was thus obtained
in a 67 % yield. Isot. Pur. > 98 %. 13C NMR (CD2Cl2, 100 MHz): δ 57.2 (t, 2JCD = 8.0 Hz,
C-CN) ; 73.3 (t, 1JCD = 41.0 Hz, D-C) ; 104.8 (s, CN).
Cyanoacetylene-15N.3,4 The reaction was performed in a two-step sequence
starting from methyl propiolate and ammonia (15NH3) and followed by dehydration of the
formed propiolamide-15N.
Methyl propiolate (3.0 g, 36 mmol) was introduced in a one-necked flask
equipped with a stirring bar. The flask was attached to a vacuum line, cooled at 77 K and
degassed. The vacuum line was disconnected by a stopcock. Gaseous ammonia (15NH3,
1.8 g, 100 mmol ) was introduced in the apparatus and condensed in the flask cooled at
77 K. The flask was allowed to warm to –50 °C and the mixture was stirred for 2 h. The
whole volume was small enough to maintain a pressure of about 300 to 500 mbar of
ammonia. The flask was then allowed to warm to room temperature and the gaseous
components were removed in vacuo. Propiolamide-15N (1.8 g, 26 mmol) was thus
obtained in pure form in a 71 % yield. Cyanoacetylene-15N was then synthesized by
dehydration of propiolamide-15N by P4O10 in sea sand in a 78 % yield. 13C NMR (CDCl3,
100 MHz): δ 57.2 (C-CN) ; 73.0 (H-C) ; 104.2 (s, 1JCN = 20.9 Hz, CN).
15
N NMR
(CDCl3, 500.1 MHz) –131.1.
2
Synthesis of (Z+E)-3-Amino-2-propenenitrile (1).5 In a 2 L degassed cell equipped
with a stopcock and connected to a vacuum line, were successively added cyanoacetylene
(200 mbar) and ammonia (200 mbar). The cell was abandoned for one day and yellowbrown oil was observed on the walls of the cell. The gaseous phase was removed in
vacuo and the cell was then washed with dichloromethane (10 mL). The solvent was
removed in vacuo. Analysis by 1H NMR spectroscopy of this crude mixture showed a
1:1/Z:E ratio of compound 1. After distillation in vacuo (bp0.1 63 °C), 3-amino-2propenenitrile 1 (958 mg, 14 mmol) was obtained as a colorless liquid in an 80 % yield
and in a 95:5/Z:E ratio (Z). 1H NMR (CDCl3, 400 MHz) δ 3.96 (d, 1H, 3JHH = 8.4 Hz,
CH-CN); 4.85 (s brd, 2H, NH2); 6.77 (dt, 1H, 3JHH = 10.6 Hz, 3JHH = 8.4 Hz, CH-N).
13C NMR (CDCl3, 100 MHz) δ 63.6 (d, 1JCH = 179.9 Hz, CH-CN); 118.3 (s, CN); 149.4
(d, 1JCH = 169.4 Hz, CH-N). (E) 1H NMR (CDCl3, 400 MHz) δ 4.27 (d, 1H, 3JHH = 14.0
Hz, CH-CN); 4.60 (s brd, 2H, NH2); 6.99 (dt, 1H, 3JHH = 14.0 Hz, 3JHH = 10.7 Hz, CHN). 13C NMR (CDCl3, 100 MHz) δ 66.1 (d, 1JCH = 176.6 Hz, CH-CN); 121.2 (s, CN);
151.0 (d, 1JCH = 167.8 Hz, CH-N).
3
TABLE 1S: Microwave Spectrum of the Ground Vibrational State of cisH2NCH=CHCN
Calculation by ROTFIT-TPW-1.5 of 29-MAY-1995 (with weights)
Watson A-reduction:
D1 = Dj =-D200, D2 =
D4 = dj =-D201, D5 =
D6 = Hj = D300, D7 =
D10= hj = D301, D11=
D13= Ljk = D420, D14=
D16= lkj = D421, D17=
D18= Pkkj= D540, D19=
Fixed Constants:
Djk =-D210,
djk =-D211,
Hjk = D310,
hjk = D311,
Lkkj= D430,
lk = D431,
Pk = D550,
D6 = 0
D8 = 0
D10 = 0
D12 = 0
D14 = 0
D16 = 0
D18 = 0
D7 =
D9 =
D11
D13
D15
D17
D19
0
0
=
=
=
=
=
D3 = Dk =-D220,
(kHz)
D8 = Hkj= D320, D9 = Hk
D12= hk = D321,
D15= Lk = D440,
= D330,
(Hz).
0
0
0
0
0
Total number of transitions: 113
Filter factor:
Transition
corrections
100
obs. frequency
obs.- weight
t
calc.
distortion
total
J’’Ka’’Kc’’ → J’Ka’Kc’
0
0
1
1
1
1
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
0
0
0
0
1
1
0
0
1
1
1
2
2
0
0
1
1
1
2
2
0
1
1
2
3
0
0
1
1
1
0
2
2
2
2
1
1
0
3
3
3
3
2
2
1
4
4
3
2
2
1
1
1
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
4
5
5
5
5
5
0
1
1
0
1
1
1
0
0
1
1
2
2
1
0
0
1
1
2
2
0
1
1
2
3
1
1
0
2
2
1
1
3
3
3
2
2
1
2
4
4
4
3
3
2
5
5
4
3
3
6662.485
15479.450
9686.673
13263.656
12455.316
14194.665
10617.683
19744.218
11735.594
18645.806
21251.930
19987.779
20230.720
12125.424
26054.230
19144.203
24795.330
28257.720
26602.280
27196.460
32168.840
30896.220
35187.440
34316.460
33496.670
-0.001
-0.001
-0.002
-0.001
0.001
0.000
-0.000
-0.001
-0.001
-0.002
-0.028
-0.000
0.126
0.001
-0.187
-0.001
-0.059
0.331
0.038
-0.151
0.089
-0.007
0.157
-0.018
0.194
0.0030
0.0030
0.0030
0.0030
0.0030
0.0030
0.0030
0.0030
0.0030
0.0030
0.050
0.050
0.050
0.0030
0.050
0.0030
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-0.1
9.9
-2.4
-0.1
0.2
0.0
9.9
-0.6
9.9
9.9
-0.3
-0.0
1.1
9.9
-1.7
9.9
-0.5
3.0
0.3
-1.4
0.8
-0.1
1.4
-0.2
1.7
-0.018
0.018
-0.002
-0.129
0.055
-0.089
0.038
-0.399
-0.618
-0.079
-0.468
0.269
0.191
-0.031
-0.841
-1.381
-0.390
-1.221
-0.097
-0.386
-1.427
-0.912
-2.427
-1.603
0.468
4
4
5
5
5
5
5
5
5
5
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
8
8
8
8
8
8
8
8
8
8
9
9
9
9
9
9
9
9
9
9
9
9
3
0
1
2
2
3
3
5
5
0
1
1
2
3
3
4
4
5
5
6
6
0
1
1
2
2
3
3
4
4
0
1
1
2
2
3
3
4
4
6
6
7
7
8
8
0
1
1
2
2
3
3
4
5
5
6
6
1
5
4
4
3
3
2
1
0
6
6
5
4
4
3
3
2
2
1
1
0
7
7
6
6
5
5
4
4
3
8
8
7
7
6
6
5
5
4
3
2
2
1
1
0
9
9
8
8
7
7
6
5
5
4
4
3
5
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
7
7
7
7
7
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
3 2
0 6
1 5
2 5
2 4
3 4
3 3
5 2
5 1
0 7
1 7
1 6
2 5
3 5
3 4
4 4
4 3
5 3
5 2
6 2
6 1
0 8
1 8
1 7
2 7
2 6
3 6
3 5
4 5
4 4
0 9
1 9
1 8
2 8
2 7
3 7
3 6
4 6
4 5
6 4
6 3
7 3
7 2
8 2
8 1
0 10
1 10
1 9
2 9
2 8
3 8
3 7
4 6
5 6
5 5
6 5
6 4
33552.770
38100.170
42012.830
39698.450
41566.230
40240.480
40388.180
40133.760
40133.760
43897.040
42941.520
48700.140
48884.930
46989.260
47314.290
46938.520
46950.070
46859.880
46859.880
46818.590
46818.590
49621.080
48890.120
55213.220
52558.100
56196.110
53731.020
54359.300
53715.430
53747.220
55323.920
54797.590
61521.220
58881.940
63432.490
60452.300
61545.250
60514.600
60589.690
60274.190
60274.190
60223.590
60223.590
60194.900
60194.900
61033.020
60671.150
67611.030
65130.300
70545.220
67137.370
68877.050
67491.750
67149.190
67155.300
67023.450
67023.450
0.196
0.211
0.019
-0.072
-0.008
0.076
0.117
0.087
0.055
0.286
0.246
0.028
0.050
0.002
-0.025
0.158
0.021
0.162
-0.017
0.052
0.051
-0.182
0.047
0.066
-0.109
-0.005
-0.232
0.004
-0.019
-0.038
0.094
0.047
0.009
-0.079
-0.114
-0.013
-0.145
0.092
-0.026
-0.052
-0.089
-0.083
-0.083
-0.058
-0.058
0.174
-0.127
-0.073
0.051
0.121
-0.139
0.105
-0.061
0.243
-0.006
-0.089
-0.225
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
1.8
1.9
0.2
-0.7
-0.1
0.7
1.1
0.8
0.5
2.6
2.2
0.3
0.5
0.0
-0.2
1.4
0.2
1.5
-0.2
0.5
0.5
-1.7
0.4
0.6
-1.1
-0.1
-2.1
0.0
-0.2
-0.4
0.9
0.4
0.1
-0.8
-1.3
-0.1
-1.6
0.8
-0.2
-0.5
-0.8
-0.8
-0.8
-0.6
-0.6
1.7
-1.3
-0.9
0.6
2.4
-1.4
1.9
-0.6
2.3
-0.1
-0.8
-2.1
0.406
-2.127
-4.107
-1.962
-3.643
-0.657
-0.877
5.258
5.258
-2.969
-2.680
-6.211
-6.604
-2.440
-3.062
0.523
0.492
4.457
4.457
9.204
9.204
-4.036
-3.961
-8.600
-5.584
-10.486
-4.954
-6.450
-1.707
-1.813
-5.422
-5.537
-11.076
-8.068
-15.216
-8.244
-11.373
-4.903
-5.210
6.516
6.515
13.759
13.759
22.055
22.055
-7.195
-7.438
-13.469
-10.976
-20.665
-12.321
-18.096
-9.962
-3.368
-3.408
3.660
3.659
5
9 7 3 10 7 4
9 7 2 10 7 3
9 8 2 10 8 3
9 8 1 10 8 2
9 9 1 10 9 2
9 9 0 10 9 1
10 0 10 11 0 11
10 1 10 11 1 11
10 1 9 11 1 10
10 2 9 11 2 10
10 2 8 11 2 9
10 3 8 11 3 9
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 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 12 0 12
11 1 11 12 1 12
11 1 10 12 1 11
11 2 10 12 2 11
12 0 12 13 0 13
12 1 12 13 1 13
66952.060
66952.060
66910.720
66910.720
66886.570
66886.570
66758.700
66518.720
73499.230
71302.820
77497.750
73772.280
76327.880
74162.630
74472.340
73955.690
73971.480
73692.450
73692.450
73635.090
73635.090
73600.600
73600.600
73580.870
73580.870
72501.910
72346.950
79232.750
77402.800
78259.380
78161.380
rms deviation: 2.2227
Gramdet.: 3.2E -5
-0.176
-0.177
0.037
0.037
-0.034
-0.034
-0.033
-0.124
0.091
-0.000
-0.051
-0.129
-0.032
0.120
-0.053
0.162
0.250
-0.069
-0.076
0.041
0.041
-0.002
-0.002
0.113
0.113
-0.104
-0.043
0.017
0.055
-0.040
0.127
time (sec):
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-1.7
-1.7
0.4
0.4
-0.4
-0.4
-0.4
-1.4
1.6
-0.0
9.9
-1.5
9.9
1.2
-0.8
1.6
2.5
-0.7
-0.7
0.4
0.4
-0.0
-0.0
1.8
1.8
-1.6
-0.6
9.9
9.9
9.9
9.9
11.778
11.778
21.040
21.040
31.478
31.478
-9.396
-9.702
-15.771
-14.284
-26.616
-17.157
-26.679
-14.641
-16.420
-8.275
-8.392
8.638
8.638
18.892
18.892
30.419
30.419
43.244
43.244
-12.053
-12.369
-18.195
-17.979
-15.190
-15.484
0.05
Rotational constants (MHz) and kappa:
12583.0555
3766.12521
2896.37836
+0.035
0.0031
0.0028
Inertial constants and defect (uﾅ**2):
40.1634625
134.190726
+0.00011
0.00011
Quartic distortion constants:
4.4159
-31.068
+0.017
0.098
174.486553
0.00017
0.1324
0.0004
1.4487
0.0052
6.42
1.4
45.5
35
Standard distortion constants (kHz):
-75.53090
-29.25270
-6.074254
-0.8204241
0.0000007
75.94881
-17.66348
12.99466
Significance estimate for fixed constants:
9:
13:
1.4382E-3
2.3687E-2
10:
14:
1.3204E-2
5.7971E-3
11:
15:
1.7624E-3
2.9358E-2
12:
16:
1.0107E-2
1.4382E-3
6
17:
21:
1.7624E-3
2.9358E-2
18:
22:
2.3687E-2
2.9358E-2
19:
2.9358E-2
20:
1.7624E-3
12:
16:
20:
6.3029E-1
1.7083E-1
1.8122E-1
Uncorrelation estimate for fixed constants:
9:
13:
17:
21:
1.7083E-1
4.2629E-1
1.8122E-1
5.4336E-1
10:
14:
18:
22:
2.5407E-1
5.6756E-1
4.2629E-1
5.4336E-1
11:
15:
19:
1.8122E-1
5.4336E-1
5.4336E-1
Significant Digits and Correlation Matrix:
9
0.870
9
-0.832
-0.941
9
0.599
0.843
-0.785
5
-0.586
-0.822
0.817
-0.968
5
0.996
0.878
-0.853
0.604
-0.596
3
-0.216
0.088
-0.078
0.306
-0.266
-0.204
5
0.918
0.957
-0.943
0.834
-0.840
0.925
-0.045
3
7
TABLE 2S:Hyperfine Structure Associated with 13 Rotational Lines Observed by MWFT Spectroscopy.
The Rotational and Quartic Centrifugal Distortion Constants are Fixed to the Values Given in Table 1
NC=CHCNH2 (Z or cis) 14N - 14N ; CN=HFS-1 ; NH2=HFS-2
Input parameters file:
NCC=CHCNH2 (Z or cis) 14N - 14N ; CN=HFS-1 ; NH2=HFS-2 ;Fri May 05 17:14:12 2006
16 159
10
0
0.0000E+000
5.0000E+000
1.0000E+000 1.0000000000
'a' 33
1 0 ,,,-1,,,,,
10000
20000
30000
110010000
-110020000
110030000
-110020000
220010000
-220020000
220030000
-220020000
200
1100
2000
40100
41000
1.258305550000000E+004
3.766125210000000E+003
2.896378360000000E+003
-1.491726557166494E+000
1.491726557166494E+000
1.564371145043947E+000
-1.564371145043947E+000
1.726185604650152E+000
-1.726185604650152E+000
-4.059091166999637E+000
4.059091166999637E+000
-4.415900000000000E-003
3.106800000000000E-002
-4.550000000000003E-002
-1.448700000000000E-003
-6.420000000000000E-003
LINES REQUESTED=
J KA KC
1.00000000E-037
1.00000000E-037
1.00000000E-037
1.00000000E+000
1.00000000E-037
1.00000000E+000
1.00000000E-037
1.00000000E+000
1.00000000E-037
1.00000000E+000
1.00000000E-037
1.00000000E-037
1.00000000E-037
1.00000000E-037
1.00000000E-037
1.00000000E-037
159 NUMBER OF PARAMETERS= 16 NUMBER OF ITERATIONS= 10
I
F
J KA KC
I
F
EXP.FREQ.
-
CALC.FREQ. -
DIFF.
- EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. -
1:
1 0 1 2 1 0 0 0 1
2:
1 0 1 2 1 0 0 0 2
3:
1 0 1 1 2 0 0 0 1
4:
1 0 1 1 2 0 0 0 2
5:
1 0 1 2 3 0 0 0 2
6:
1 0 1 0 1 0 0 0 0
7:
1 0 1 1 0 0 0 0 1
8:
1 0 1 2 2 0 0 0 2
9:
1 0 1 2 2 0 0 0 1
10:
1 0 1 1 1 0 0 0 1
11:
1 0 1 1 1 0 0 0 2
12:
1 1 0 2 2 1 0 1 2
13:
1 1 0 1 1 1 0 1 1
14:
1 1 0 1 2 1 0 1 1
15:
1 1 0 2 3 1 0 1 2
16:
1 1 0 2 2 1 0 1 2
17:
1 1 0 0 1 1 0 1 0
***** NEXT LINE NOT USED IN FIT
18:
1 1 0 1 2 1 0 1 2
19:
1 1 0 2 3 1 0 1 2
20:
1 1 0 1 0 1 0 1 2
21:
1 1 0 1 2 1 0 1 2
1
2
1
2
2
0
1
2
1
1
2
3
2
1
2
1
1
6661.51510
6661.51510
6662.09110
6662.09110
6662.47850
6662.47850
6662.54700
6662.92500
6662.92500
6663.38720
6663.38720
9685.68200
9685.69300
9686.27600
9686.35900
9686.64600
9686.69800
6661.51463
6661.51460
6662.09099
6662.09097
6662.47420
6662.48581
6662.54453
6662.92774
6662.92777
6663.38705
6663.38702
9685.68332
9685.69677
9686.27867
9686.35806
9686.64292
9686.70907
0.00047
0.00050
0.00011
0.00013
0.00430
-0.00731
0.00247
-0.00274
-0.00277
0.00015
0.00018
-0.00132
-0.00377
-0.00267
0.00094
0.00308
-0.01107
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
2
3
1
3
9686.75200
9686.80200
9687.01900
9687.19700
9686.73794
9686.81160
9687.02282
9687.19149
0.01406
-0.00960
-0.00382
0.00551
0.00240
0.00240
0.00240
0.00240
0.00000
0.00000
0.00000
0.00000
DIFF. - WT.
6661.51462
6661.51462
6662.09098
6662.09098
6662.48001
6662.48001
0.00048
0.00048
0.00012
0.00012
-0.00151
-0.00151
0.5000
0.5000
0.5000
0.5000
0.5000
0.5000
6662.92776
6662.92776
6663.38703
6663.38703
-0.00276
-0.00276
0.00017
0.00017
0.5000
0.5000
0.5000
0.5000
9687.19316
0.00384 0.5000
8
22:
1 1 0 2 3 1 0 1 1
23:
1 1 0 1 2 1 0 1 1
24:
1 1 0 2 1 1 0 1 1
25:
1 1 0 2 1 1 0 1 2
26:
1 1 0 2 1 1 0 1 1
27:
2 1 1 1 1 2 0 2 1
28:
2 1 1 2 3 2 0 2 2
29:
2 1 1 2 2 2 0 2 2
30:
2 1 1 2 2 2 0 2 0
31:
2 1 1 0 2 2 0 2 2
32:
2 1 1 1 3 2 0 2 2
33:
2 1 1 2 2 2 0 2 1
34:
2 1 1 2 3 2 0 2 1
35:
2 1 1 1 2 2 0 2 2
***** NEXT LINE NOT USED IN FIT
36:
2 1 1 0 2 2 0 2 0
37:
2 1 1 1 3 2 0 2 1
38:
2 1 1 1 2 2 0 2 1
39:
2 1 1 1 2 2 0 2 2
40:
3 0 3 1 3 2 1 2 2
41:
3 0 3 2 3 2 1 2 2
42:
3 0 3 1 2 2 1 2 1
43:
3 0 3 0 3 2 1 2 0
44:
3 0 3 2 2 2 1 2 2
45:
3 0 3 1 3 2 1 2 1
46:
3 0 3 2 3 2 1 2 1
47:
3 0 3 2 1 2 1 2 2
48:
3 1 2 1 2 3 0 3 1
49:
3 1 2 2 3 3 0 3 2
50:
3 1 2 1 3 3 0 3 0
51:
3 1 2 0 3 3 0 3 1
52:
3 1 2 2 2 3 0 3 2
53:
2 1 2 2 1 1 1 1 1
54:
2 1 2 1 2 1 1 1 2
55:
2 1 2 2 0 1 1 1 1
56:
2 1 2 0 2 1 1 1 1
57:
2 1 2 1 3 1 1 1 1
58:
2 1 2 2 4 1 1 1 2
59:
2 1 2 0 2 1 1 1 0
60:
2 1 2 1 2 1 1 1 2
61:
2 1 2 2 2 1 1 1 1
62:
2 1 2 2 2 1 1 1 2
63:
2 1 2 2 3 1 1 1 2
64:
2 1 2 2 0 1 1 1 2
65:
2 1 2 1 1 1 1 1 1
66:
2 1 2 1 1 1 1 1 1
67:
2 1 2 2 2 1 1 1 1
68:
2 1 2 2 3 1 1 1 2
69:
2 1 2 2 3 1 1 1 1
70:
2 1 2 1 1 1 1 1 0
71:
2 1 2 1 1 1 1 1 1
72:
2 0 2 2 1 1 0 1 2
73:
2 0 2 2 0 1 0 1 1
74:
2 0 2 1 2 1 0 1 2
2
2
1
2
0
1
3
2
2
2
2
3
2
3
9687.19700
9687.57500
9687.85900
9688.31700
9688.70700
10616.31500
10616.51300
10616.60700
10617.11100
10617.33900
10617.36400
10617.62000
10617.63000
10617.67900
9687.19483
9687.57472
9687.86199
9688.32127
9688.70452
10616.31306
10616.51329
10616.60779
10617.11068
10617.33655
10617.36440
10617.61189
10617.62985
10617.68078
0.00217
0.00028
-0.00299
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0.00248
0.00194
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0.00032
0.00245
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0.00811
0.00015
-0.00178
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00000
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0.00000
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2
3
2
1
3
2
1
2
1
2
3
1
2
3
3
3
2
0
2
1
1
2
3
1
1
1
2
2
1
1
0
2
3
2
1
2
2
1
2
10617.82700
10618.36900
10618.79600
10619.03400
11734.06600
11735.11900
11735.23100
11735.66800
11735.99300
11736.16000
11736.65400
11736.69900
12124.12200
12124.48100
12125.64000
12126.24400
12126.57900
12453.49400
12453.72700
12454.09500
12454.64700
12454.80700
12455.23900
12455.34700
12455.47800
12455.62500
12455.63700
12455.82000
12455.85700
12455.97900
12456.00500
12456.34700
12456.51400
12456.53500
12456.67600
12456.69700
13262.43500
13262.64500
13262.68100
10617.83944
10618.36849
10618.79734
10619.04293
11734.06982
11735.11651
11735.23359
11735.66062
11735.99530
11736.15965
11736.65916
11736.69526
12124.12172
12124.48345
12125.63833
12126.24321
12126.57811
12453.49373
12453.72926
12454.09873
12454.64597
12454.80508
12455.25012
12455.34320
12455.47740
12455.62522
12455.63673
12455.81909
12455.85837
12455.97915
12456.00729
12456.34773
12456.51353
12456.53009
12456.67637
12456.70165
13262.43692
13262.64146
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9687.19316
0.00384 0.5000
9
75:
76:
77:
78:
79:
80:
81:
82:
83:
84:
85:
86:
87:
88:
89:
90:
91:
92:
93:
94:
95:
96:
97:
98:
99:
100:
101:
102:
103:
104:
105:
106:
107:
108:
109:
110:
111:
112:
113:
114:
115:
116:
117:
118:
119:
120:
121:
122:
123:
124:
125:
126:
127:
128:
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
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1
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1
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1
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1
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1
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3
3
3
3
3
2
1
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1
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2
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1
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1
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1
1
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2
2
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1
1
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2
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1
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1
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1
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1
1
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0
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1
2
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1
1
1
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1
2
2
1
2
1
3
2
3
2
3
1
2
3
1
0
2
1
2
1
2
3
2
3
1
4
2
3
2
1
2
1
2
2
1
0
2
1
1
1
1
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2
3
1
1
1
0
2
2
1
1
1
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1
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4
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1
1
1
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1
1
1
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1
1
1
1
1
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1
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1
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1
1
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1
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1
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1
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0
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1
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1
1
1
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2
1
1
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13262.81900
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10
129:
3
130:
3
131:
3
132:
3
133:
3
134:
3
135:
3
136:
4
137:
4
138:
4
139:
4
140:
4
141:
4
142:
4
143:
3
144:
3
145:
3
146:
3
147:
3
148:
3
149:
3
150:
3
151:
3
152:
3
153:
3
154:
3
155:
3
156:
3
157:
3
158:
3
159:
3
2 Lines
1 3 2
1 3 0
1 3 1
1 3 2
1 3 1
1 3 2
1 3 2
0 4 1
0 4 2
0 4 2
0 4 0
0 4 2
0 4 1
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0 3 1
0 3 2
0 3 2
0 3 2
0 3 2
0 3 2
0 3 0
0 3 1
0 3 2
0 3 1
0 3 2
0 3 2
2 2 2
2 2 2
2 2 0
2 2 1
2 2 1
rejected
3 2 1
3 2 1
3 2 1
4 2 1
2 2 1
1 2 1
3 2 1
3 3 1
4 3 1
5 3 1
4 3 1
6 3 1
5 3 1
4 3 1
3 2 0
1 2 0
2 2 0
2 2 0
3 2 0
5 2 0
3 2 0
3 2 0
4 2 0
2 2 0
1 2 0
3 2 0
2 2 2
3 2 2
3 2 2
3 2 2
2 2 2
from fit
2
2
2
2
2
2
2
3
3
3
3
3
3
3
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
2
0
1
2
2
2
1
1
2
2
0
2
1
1
2
1
1
2
2
2
0
1
2
2
2
1
2
1
0
2
1
2
2
2
3
2
1
3
2
3
4
3
5
4
3
3
1
2
1
2
4
2
2
3
2
1
3
1
2
2
2
1
18645.75000
18645.77000
18645.98200
18646.00800
18646.36900
18646.53900
18647.29500
19143.77900
19143.80200
19143.81900
19144.27300
19144.31400
19144.33800
19144.61100
19743.19300
19743.27900
19743.89300
19744.14300
19744.14300
19744.19200
19744.20500
19744.31400
19744.36700
19744.61200
19744.83800
19745.14600
19987.08600
19987.31800
19987.77000
19988.23200
19988.48100
NORMALIZED DIAGONAL:
1 1.00000E+000
2 1.00000E+000
3 1.00000E+000
7 9.99967E-001
8 1.00000E+000
9 1.00000E+000
MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00
1
2
3
4
5
6
7
8
9
10
11
12
10000
20000
30000
110010000
110030000
220010000
220030000
200
1100
2000
40100
41000
MICROWAVE AVG =
MICROWAVE RMS =
18645.75442
18645.77800
18645.98143
18646.00119
18646.37077
18646.54061
18647.29707
19143.77761
19143.79726
19143.82201
19144.27402
19144.31398
19144.33916
19144.60494
19743.19500
19743.28477
19743.89504
19744.14063
19744.14226
19744.18653
19744.21001
19744.31156
19744.36568
19744.61327
19744.84059
19745.14636
19987.08212
19987.31251
19987.77915
19988.22992
19988.47678
4
10
-0.00442
-0.00800
0.00057
0.00681
-0.00177
-0.00161
-0.00207
0.00139
0.00474
-0.00301
-0.00102
0.00002
-0.00116
0.00606
-0.00200
-0.00577
-0.00204
0.00237
0.00074
0.00547
-0.00501
0.00244
0.00132
-0.00127
-0.00259
-0.00036
0.00388
0.00549
-0.00915
0.00208
0.00422
1.00000E+000
1.00000E+000
5
11
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00240
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
9.40028E-001
1.00000E+000
6
12
19744.14144
19744.14144
0.00156 0.5000
0.00156 0.5000
8.05439E-001
1.00000E+000
NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION
12583.055500000( 0)
-0.000000000
3766.125210000( 0)
0.000000000
2896.378360000( 0)
-0.000000000
-1.49173(139)
-0.00000
1.56437(162)
-0.00000
1.72619(120)
-0.00000
-4.05909(116)
0.00000
-4.415900000( 0)E-03 0.000000000E-03
0.031068000( 0)
0.000000000
-0.045500000( 0)
0.000000000
-1.448700000( 0)E-03 0.000000000E-03
-6.420000000( 0)E-03 0.000000000E-03
-0.000413 MHz, IR AVG =
0.003511 MHz, IR RMS =
0.00000
0.00000
11
END OF ITERATION
1 2 0.000000
1 10 0.000000
2 7 -0.000000
3 4 0.000000
3 12 0.000000
4 9 0.000000
5 6 -0.223172
6 2 0.000000
6 11 0.000000
7 8 0.000000
8 4 0.000000
9 1 0.000000
9 10 0.000000
10 6 -0.000000
11 3 0.000000
11 12 0.000000
12 8 0.000000
NCC=CHCNH2 (Z ou
1 OLD, NEW RMS ERROR=
1.46283
1 3 0.000000 1 4 -0.000000 1 5
1 11 0.000000 1 12 0.000000 2 1
2 8 0.000000 2 9 0.000000 2 10
3 5 -0.000000 3 6 0.000000 3 7
4 1 -0.000000 4 2 0.000000 4 3
4 10 0.000000 4 11 0.000000 4 12
5 7 0.323234 5 8 0.000000 5 9
6 3 0.000000 6 4 0.313041 6 5
6 12 0.000000 7 1 0.000000 7 2
7 9 0.000000 7 10 0.000000 7 11
8 5 0.000000 8 6 0.000000 8 7
9 2 0.000000 9 3 0.000000 9 4
9 11 0.000000 9 12 0.000000 10 1
10 7 0.000000 10 8 0.000000 10 9
11 4 0.000000 11 5 0.000000 11 6
12 1 0.000000 12 2 0.000000 12 3
12 9 0.000000 12 10 0.000000 12 11
cis) 14N - 14N ; CN=HFS-1 ; NH2=HFS-2
1.46283
-0.000000 1 6 -0.000000
0.000000 2 3 -0.000000
0.000000 2 11 0.000000
-0.000000 3 8 0.000000
0.000000 4 5 -0.304560
0.000000 5 1 -0.000000
-0.000000 5 10 -0.000000
-0.223172 6 7 -0.561902
-0.000000 7 3 -0.000000
0.000000 7 12 0.000000
0.000000 8 9 0.000000
0.000000 9 5 -0.000000
0.000000 10 2 0.000000
0.000000 10 11 0.000000
0.000000 11 7 0.000000
0.000000 12 4 0.000000
0.000000
;Fri May 05 17:14:12 2006
1
2
2
3
4
5
5
6
7
8
8
9
10
10
11
12
7 0.000000 1 8 0.000000 1 9
4 0.000000 2 5 -0.000000 2 6
12 0.000000 3 1 0.000000 3 2
9 0.000000 3 10 0.000000 3 11
6 0.313041 4 7 -0.230736 4 8
2 -0.000000 5 3 -0.000000 5 4
11 0.000000 5 12 0.000000 6 1
8 0.000000 6 9 -0.000000 6 10
4 -0.230736 7 5 0.323234 7 6
1 0.000000 8 2 0.000000 8 3
10 0.000000 8 11 0.000000 8 12
6 -0.000000 9 7 0.000000 9 8
3 0.000000 10 4 0.000000 10 5
12 0.000000 11 1 0.000000 11 2
8 0.000000 11 9 0.000000 11 10
5 0.000000 12 6 0.000000 12 7
0.000000
0.000000
-0.000000
0.000000
0.000000
-0.304560
-0.000000
-0.000000
-0.561902
0.000000
0.000000
0.000000
-0.000000
0.000000
0.000000
0.000000
12
TABLE 3S: Microwave Spectrum of the First Excited State of the Lowest
Out-of-Plane Mode of cis-H2NCH=CHCN (176(20) cm-1)
ACCURACY: +-0.15 MHz
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
86
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
RMS=
0.0937
GRAMDET.=0.63E-03
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
2 1 1
3 1 2
2 2 0
3 2 1
3 0 3
4 0 4
3 1 2
4 1 3
3 1 3
4 1 4
3 2 1
4 2 2
3 3 0
4 3 1
4 1 3
5 1 4
4 1 4
5 1 5
4 2 2
5 2 3
4 3 1
5 3 2
5 0 5
6 0 6
5 1 4
6 1 5
5 2 3
6 2 4
5 2 4
6 2 5
5 3 2
6 3 3
5 3 3
6 3 4
5 4 1
6 4 2
5 4 2
6 4 3
5 5 0
6 5 1
5 5 1
6 5 2
6 0 6
7 0 7
6 1 5
7 1 6
6 1 6
7 1 7
6 2 4
7 2 5
6 2 5
7 2 6
6 3 3
7 3 4
6 3 4
7 3 5
6 4 2
7 4 3
6 4 3
7 4 4
6 5 1
7 5 2
6 5 2
7 5 3
7 1 6
8 1 7
7 1 7
8 1 8
7 2 5
8 2 6
7 2 6
8 2 7
7 3 4
8 3 5
7 3 5
8 3 6
7 4 3
8 4 4
OBS.FREQ.
O.-C.
21185.060
20170.750
25992.190
28169.720
24741.020
27112.750
26705.670
35080.710
30830.260
34206.510
33455.810
38022.470
41889.480
41429.220
39593.960
40269.190
40125.710
40073.060
40069.830
40020.420
40020.420
43812.840
48563.260
42854.000
48722.030
46042.790
47171.090
46855.120
46815.340
46804.000
46727.040
46727.040
55066.480
48793.060
56010.120
52425.830
54189.220
53578.390
53591.500
-0.010
-0.076
-0.295
-0.104
-0.130
-0.064
-0.215
0.040
0.072
0.045
-0.035
-0.093
0.018
0.000
0.044
0.066
-0.064
-0.155
0.006
-0.055
-0.024
0.109
0.143
0.052
0.003
0.025
0.070
-0.180
0.001
-0.110
-0.016
0.153
0.199
0.103
-0.011
-0.022
0.239
-0.126
0.174
DISTORTION CONTRIBUTION
TOTAL
FIXED
-0.46
0.18
-0.84
-1.19
-0.40
-0.38
0.99
-2.37
-0.93
-1.56
0.38
-2.15
-4.02
-3.55
-1.95
-0.88
-0.67
1.83
1.83
5.08
5.08
-3.02
-6.09
-2.73
-6.43
-3.52
-3.01
-2.42
0.43
0.46
4.28
4.28
-8.46
-4.05
-10.21
-5.55
-6.30
-4.89
-1.83
-0.03
-0.02
0.06
-0.02
0.08
-0.03
-0.03
0.01
0.12
-0.04
-0.02
0.18
0.06
-0.04
0.13
-0.01
0.02
-0.05
-0.05
-0.13
-0.13
0.25
0.14
0.25
-0.02
0.23
0.01
0.08
-0.02
-0.01
-0.10
-0.10
0.26
0.33
0.03
0.36
0.04
0.17
0.03
13
7 4 4
7 6 1
7 6 2
7 7 0
7 7 1
8 1 7
8 1 8
8 2 7
8 3 5
8 3 6
8 4 4
8 6 2
8 6 2
8 6 3
8 6 3
8 7 1
8 7 1
8 7 2
8 7 2
8 8 0
8 8 0
8 8 1
8 8 1
9 1 9
9 2 7
9 6 3
9 6 4
9 7 2
9 7 3
9 8 1
9 8 2
9 9 0
9 9 1
10 2 9
10 4 7
10 4 7
10 5 5
10 7 3
10 7 4
10 8 2
10 8 3
10 9 1
10 9 2
10 10 0
10 10 1
11 0 11
11 1 11
8 4 5
8 6 2
8 6 3
8 7 1
8 7 2
9 1 8
9 1 9
9 2 8
9 3 6
9 3 7
9 4 5
9 6 3
9 6 3
9 6 4
9 6 4
9 7 2
9 7 2
9 7 3
9 7 3
9 8 1
9 8 1
9 8 2
9 8 2
10 1 10
10 2 8
10 6 4
10 6 5
10 7 3
10 7 4
10 8 2
10 8 3
10 9 1
10 9 2
11 2 10
11 4 8
11 4 8
11 5 6
11 7 4
11 7 5
11 8 3
11 8 4
11 9 2
11 9 3
11 10 1
11 10 2
12 0 12
12 1 12
53560.870
53388.290
53388.290
53354.750
53354.750
61368.350
54691.070
58737.630
61345.450
60281.670
60411.420
60102.800
60102.910
60102.800
60102.910
60053.220
60053.270
60053.220
60053.270
60024.980
60025.040
60024.980
60025.040
60555.250
70323.280
66832.190
66832.190
66762.190
66762.190
66721.280
66721.280
66697.720
66697.720
71137.820
73945.800
73945.620
73755.550
73482.560
73482.560
73426.070
73426.070
73392.390
73392.390
73372.620
73372.620
72370.820
72212.300
0.112
0.058
0.065
0.065
0.065
-0.071
0.122
-0.008
0.074
-0.017
-0.002
-0.125
-0.015
-0.091
0.019
-0.039
0.011
-0.039
0.011
-0.060
0.000
-0.060
0.000
-0.089
-0.038
-0.058
0.070
0.033
0.034
-0.064
-0.064
0.068
0.068
0.027
0.013
-0.167
-0.053
0.011
0.017
-0.050
-0.050
0.135
0.135
-0.070
-0.070
-0.030
0.002
-1.73
8.00
8.00
14.22
14.22
-10.95
-5.67
-8.03
-11.07
-8.13
-5.15
6.22
6.22
6.22
6.22
13.26
13.26
13.26
13.26
21.32
21.32
21.32
21.32
-7.63
-20.17
3.41
3.41
11.29
11.29
20.29
20.29
30.43
30.43
-14.27
-14.40
-14.40
-8.32
8.20
8.20
18.15
18.15
29.35
29.35
41.81
41.81
-12.43
-12.74
0.05
-0.19
-0.19
-0.34
-0.34
0.43
0.43
0.52
0.07
0.30
0.10
-0.14
-0.14
-0.14
-0.14
-0.31
-0.31
-0.31
-0.31
-0.51
-0.51
-0.51
-0.51
0.54
0.24
-0.06
-0.06
-0.25
-0.25
-0.48
-0.48
-0.73
-0.73
0.96
0.40
0.40
0.21
-0.16
-0.16
-0.41
-0.41
-0.69
-0.69
-1.00
-1.00
0.80
0.79
STOPPED ON DIVERGENCY
RMS=
0.0937
GRAMDET.=0.63E-03
ROTATIONAL CONSTANTS (MHZ):
12577.646855
3752.727126
+0.201587
0.006307
QUARTIC DISTORTION CONSTANTS:
4.33880324 -30.21034593
+0.01219664
0.02637542
2891.440825
0.006185
45.50000000
0.00000000
1.37222625
0.01409769
6.42000000
0.00000000
14
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
14.000
0.583 17.000
-0.603 -0.821 17.000
0.056 0.379 0.130 9.000
-0.201 -0.196 0.125 -0.540 10.000
0.360 0.874 -0.792 0.330 -0.316
8.000
DERIVED CONSTANTS:
KAPPA=-0.822162
MOMENTS OF INERTIA AND DEFECT (U*A**2):
40.18073141 134.66981024 174.78450388
+0.00064399
0.00022634
0.00037389
-0.06603777
0.00109773
STANDARD DISTORTION CONSTANTS (KHZ):
-78.513829
-28.333023
-6.377403
11.896574
-17.355213
74.234384
15
TABLE 4S: Microwave Spectrum of the First Excited State of the Lowest
in-Plane Bending Mode of cis-H2NCH=CHCN (152(20) cm-1)
ACCURACY: +-0.15 MHZ
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
77
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
RMS=
0.1117
GRAMDET.=0.83E-03
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
3 0 3
4 0 4
3 1 2
4 1 3
3 2 1
4 2 2
3 2 2
4 2 3
4 0 4
5 0 5
4 1 3
5 1 4
4 1 4
5 1 5
4 2 2
5 2 3
4 2 3
5 2 4
4 3 1
5 3 2
4 3 2
5 3 3
5 0 5
6 0 6
5 1 4
6 1 5
5 1 5
6 1 6
5 2 3
6 2 4
5 2 4
6 2 5
5 3 2
6 3 3
5 3 3
6 3 4
5 4 1
6 4 2
5 5 0
6 5 1
5 5 1
6 5 2
6 0 6
7 0 7
6 1 5
7 1 6
6 1 6
7 1 7
6 2 4
7 2 5
6 2 5
7 2 6
6 3 3
7 3 4
6 3 4
7 3 5
6 4 2
7 4 3
6 4 3
7 4 4
6 5 1
7 5 2
6 5 2
7 5 3
6 6 0
7 6 1
6 6 1
7 6 2
7 0 7
8 0 8
7 1 6
8 1 7
7 1 7
8 1 8
7 2 5
8 2 6
7 2 6
8 2 7
OBS.FREQ.
O.-C.
26065.970
28284.090
27216.740
26617.840
32180.180
35219.530
30899.410
34343.900
33194.310
33574.440
33517.650
38110.060
42050.130
36947.530
41601.620
39720.320
40414.960
40266.300
40212.670
40158.670
40158.670
43904.830
48741.430
42943.610
48929.000
46186.320
47347.520
47019.570
46980.260
46968.460
46889.270
46889.270
46847.640
46847.640
49626.890
55257.020
48891.260
56248.570
52584.750
0.076
-0.082
0.165
0.064
-0.011
-0.239
-0.088
0.108
-0.257
0.200
-0.034
-0.055
-0.086
-0.135
-0.159
-0.024
-0.102
0.101
-0.226
0.079
0.112
0.042
0.040
-0.008
-0.020
0.109
0.143
-0.106
0.064
0.054
0.013
0.193
0.175
0.176
0.089
0.031
-0.193
-0.087
0.134
DISTORTION CONTRIBUTION
TOTAL
FIXED
-0.82
-1.20
-0.38
-0.09
-1.39
-2.38
-0.89
-1.57
-0.80
0.40
0.46
-2.08
-4.02
-1.63
-3.57
-1.91
-0.85
-0.64
1.89
5.17
5.17
-2.90
-6.08
-2.62
-6.47
-3.46
-2.99
-2.38
0.50
0.53
4.39
4.39
9.04
9.04
-3.94
-8.41
-3.87
-10.27
-5.46
0.06
-0.02
-0.03
0.02
0.11
0.01
0.12
-0.04
0.07
-0.02
-0.01
0.18
0.06
0.18
-0.04
0.13
-0.01
0.02
-0.05
-0.13
-0.13
0.26
0.14
0.25
-0.02
0.23
0.01
0.08
-0.02
-0.01
-0.11
-0.11
-0.22
-0.22
0.35
0.27
0.34
0.03
0.36
16
7 3 4
7 3 5
7 4 3
7 4 4
7 6 1
7 6 2
8 1 7
8 2 7
8 3 5
8 3 6
8 4 4
8 4 5
8 5 3
8 6 2
8 6 3
8 7 1
8 7 2
8 8 0
8 8 1
9 2 7
9 5 4
9 5 5
9 7 2
9 7 3
9 9 0
9 9 1
10 2 9
10 3 8
10 7 3
10 7 4
10 8 2
10 8 3
10 9 1
10 9 2
10 10 0
10 10 1
11 0 11
11 1 11
8 3 5
8 3 6
8 4 4
8 4 5
8 6 2
8 6 3
9 1 8
9 2 8
9 3 6
9 3 7
9 4 5
9 4 6
9 5 4
9 6 3
9 6 4
9 7 2
9 7 3
9 8 1
9 8 2
10 2 8
10 5 5
10 5 6
10 7 3
10 7 4
10 9 1
10 9 2
11 2 10
11 3 9
11 7 4
11 7 5
11 8 3
11 8 4
11 9 2
11 9 3
11 10 1
11 10 2
12 0 12
12 1 12
54399.370
53766.130
53782.550
53750.340
53573.200
53573.200
61566.070
58910.090
61593.700
60491.520
60630.370
60554.550
60406.230
60312.170
60312.170
60261.040
60261.040
60231.850
60231.850
70612.060
67199.090
67192.710
66993.970
66993.970
66927.430
66927.430
71332.380
73819.600
73739.190
73739.190
73680.840
73680.840
73646.040
73646.040
73625.470
73625.470
72498.160
72342.350
0.007
-0.103
0.083
-0.036
0.024
0.032
-0.009
0.129
0.142
-0.172
-0.002
0.052
-0.078
-0.042
-0.005
0.003
0.003
-0.039
-0.039
-0.072
-0.036
0.004
-0.160
-0.158
-0.058
-0.058
0.137
-0.046
0.122
0.129
-0.051
-0.051
0.156
0.156
-0.083
-0.083
0.008
-0.061
-6.31
-4.84
-1.76
-1.65
8.18
8.18
-10.83
-7.88
-11.13
-8.06
-5.08
-4.78
0.30
6.42
6.42
13.53
13.53
21.67
21.67
-20.23
-3.30
-3.26
11.60
11.60
30.93
30.93
-13.95
-16.77
8.53
8.53
18.59
18.59
29.90
29.90
42.49
42.49
-11.77
-12.08
0.04
0.18
0.03
0.05
-0.19
-0.19
0.44
0.52
0.07
0.30
0.10
0.13
-0.14
-0.14
-0.31
-0.31
-0.52
-0.52
0.24
0.09
0.10
-0.26
-0.26
-0.73
-0.73
0.97
0.70
-0.17
-0.17
-0.41
-0.41
-0.69
-0.69
-1.01
-1.01
0.80
0.80
STOPPED ON DIVERGENCY
RMS=
0.1117
GRAMDET.=0.83E-03
ROTATIONAL CONSTANTS (MHZ):
12641.945948
3771.075268
+0.247870
0.008061
QUARTIC DISTORTION CONSTANTS:
4.32512717 -30.49851126
+0.01632916
0.03573609
2895.399583
0.007424
45.50000000
0.00000000
1.42010010
0.01763089
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
14.000
0.654 16.000
-0.677 -0.826 17.000
0.178 0.490 0.004 9.000
-0.292 -0.311 0.184 -0.628 10.000
0.449 0.880 -0.770 0.468 -0.409
8.000
17
DERIVED CONSTANTS:
KAPPA=-0.820311
MOMENTS OF INERTIA AND DEFECT (U*A**2):
39.97636535 134.01457518 174.54552835
+0.00078382
0.00028648
0.00044755
0.55458782
0.00137000
STANDARD DISTORTION CONSTANTS (KHZ):
-77.306464
-28.661309
-5.939708
12.336113
-17.300509
75.056914
18
TABLE 5S: Microwave Spectrum of the Second Excited State of the Lowest
in-Plane Bending Mode of cis-H2NCH=CHCN
ACCURACY: +-0.15MHZ
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
59
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
RMS=
0.1245
GRAMDET.=0.49E-03
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
3 1 2
4 1 3
3 2 1
4 2 2
3 2 2
4 2 3
4 1 3
5 1 4
4 2 2
5 2 3
4 2 3
5 2 4
4 3 1
5 3 2
4 3 2
5 3 3
5 0 5
6 0 6
5 1 4
6 1 5
5 2 3
6 2 4
5 2 4
6 2 5
5 3 3
6 3 4
5 4 1
6 4 2
5 4 2
6 4 3
5 5 0
6 5 1
5 5 1
6 5 2
6 0 6
7 0 7
6 1 5
7 1 6
6 2 4
7 2 5
6 2 5
7 2 6
6 3 3
7 3 4
6 3 4
7 3 5
6 4 2
7 4 3
6 4 3
7 4 4
6 6 0
7 6 1
6 6 1
7 6 2
7 2 5
8 2 6
7 2 6
8 2 7
7 3 4
8 3 5
7 3 5
8 3 6
7 4 3
8 4 4
7 4 4
8 4 5
7 7 0
8 7 1
7 7 1
8 7 2
8 1 7
9 1 8
8 2 7
9 2 8
8 3 5
9 3 6
8 3 6
9 3 7
OBS.FREQ.
O.-C.
28304.890
27230.720
26628.730
35244.790
34363.410
33207.540
33589.540
33532.540
38116.340
42079.060
41627.480
39735.390
40284.320
40230.480
40227.020
40175.910
40175.910
43909.000
48773.550
48961.530
46202.980
47370.680
47041.160
47001.210
46989.250
46867.350
46867.350
56287.890
52602.920
54427.630
53790.920
53806.990
53774.940
53560.870
53560.870
61601.550
58929.390
61627.390
60519.550
0.080
-0.042
0.079
-0.057
0.045
-0.206
0.113
-0.036
-0.022
-0.113
-0.055
-0.164
-0.034
-0.118
0.001
0.092
0.125
0.142
0.073
0.087
-0.147
0.103
0.015
-0.033
-0.143
0.027
0.028
0.083
0.051
0.121
-0.087
-0.077
0.125
-0.107
-0.107
0.192
0.245
-0.089
-0.135
DISTORTION CONTRIBUTION
TOTAL
FIXED
-1.18
-0.40
-0.12
-2.34
-1.57
-0.83
0.31
0.37
-2.07
-3.96
-3.54
-1.94
-0.73
1.67
1.67
4.79
4.79
-2.91
-5.99
-6.39
-3.48
-3.06
-2.46
0.27
0.30
8.40
8.40
-10.12
-5.46
-6.32
-4.90
-1.98
-1.87
13.46
13.46
-10.72
-7.87
-11.06
-8.08
-0.02
-0.03
0.02
0.01
-0.04
0.07
-0.02
-0.01
0.18
0.06
-0.04
0.13
0.02
-0.05
-0.05
-0.13
-0.13
0.26
0.14
-0.02
0.23
0.01
0.08
-0.02
-0.01
-0.22
-0.22
0.03
0.36
0.04
0.18
0.03
0.05
-0.35
-0.35
0.44
0.52
0.07
0.30
19
8 4 4
8 4 5
8 7 1
8 7 2
8 8 0
8 8 1
9 1 9
9 2 7
9 8 1
9 8 2
10 2 9
10 7 3
10 7 4
10 8 2
10 8 3
10 9 1
10 9 2
10 10 0
10 10 1
11 1 11
RMS=
9 4 5
9 4 6
9 7 2
9 7 3
9 8 1
9 8 2
10 1 10
10 2 8
10 8 2
10 8 3
11 2 10
11 7 4
11 7 5
11 8 3
11 8 4
11 9 2
11 9 3
11 10 1
11 10 2
12 1 12
0.1245
60659.000
60582.690
60286.460
60286.460
60256.640
60256.640
60663.420
70663.370
66979.680
66979.680
71351.620
73770.840
73770.840
73711.770
73711.770
73675.810
73675.810
73655.000
73655.000
72331.810
0.205
0.152
0.004
0.005
-0.066
-0.066
0.058
-0.049
-0.142
-0.142
-0.375
0.050
0.057
0.021
0.021
-0.126
-0.126
0.191
0.191
0.054
-5.27
-4.98
12.45
12.45
20.19
20.19
-7.33
-19.91
19.10
19.10
-13.93
7.34
7.34
16.91
16.91
27.67
27.67
39.64
39.64
-12.20
0.10
0.13
-0.31
-0.31
-0.52
-0.52
0.54
0.24
-0.48
-0.48
0.97
-0.17
-0.17
-0.41
-0.41
-0.69
-0.69
-1.01
-1.01
0.80
GRAMDET.=0.49E-03
ROTATIONAL CONSTANTS (MHZ):
12700.337304
3775.015463
+0.351083
0.012285
QUARTIC DISTORTION CONSTANTS:
4.26133844 -29.04127921
+0.02101206
0.04547547
2894.251870
0.013139
45.50000000
0.00000000
1.37526045
0.02818250
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
14.000
0.749 16.000
-0.743 -0.893 16.000
0.105 0.299 0.100 9.000
-0.319 -0.362 0.234 -0.648 10.000
0.590 0.916 -0.854 0.281 -0.428
8.000
DERIVED CONSTANTS:
KAPPA=-0.820364
MOMENTS OF INERTIA AND DEFECT (U*A**2):
39.79256912 133.87469667 174.61474423
+0.00110001
0.00043567
0.00079268
0.94747844
0.00215854
STANDARD DISTORTION CONSTANTS (KHZ):
-82.880237
-28.047437
-6.043270
9.856163
-17.045354
72.218246
20
TABLE 6S: Microwave Spectrum of The Ground Vibrational State of DHNCH=CHCN (DN-C=C in the Synperiplanar position)
UNCERTAINTY: = +-0.15 MHZ
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
72
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
7 1 6
8 1 7
7 2 5
8 2 6
7 3 5
8 3 6
7 4 3
8 4 4
7 4 4
8 4 5
7 6 1
8 6 2
7 6 2
8 6 3
7 7 0
8 7 1
7 7 1
8 7 2
8 0 8
9 0 9
8 1 7
9 1 8
8 1 8
9 1 9
8 2 6
9 2 7
8 2 7
9 2 8
8 3 5
9 3 6
8 3 6
9 3 7
8 3 6
9 3 7
8 4 4
9 4 5
8 4 5
9 4 6
8 5 3
9 5 4
8 5 4
9 5 5
8 6 2
9 6 3
8 6 3
9 6 4
8 7 1
9 7 2
8 7 2
9 7 3
8 8 0
9 8 1
8 8 1
9 8 2
9 0 9
10 0 10
9 1 8
10 1 9
9 1 9
10 1 10
9 2 8
10 2 9
9 3 6
10 3 7
9 3 7
10 3 8
9 4 6
10 4 7
9 5 4
10 5 5
9 5 5
10 5 6
9 6 3
10 6 4
9 6 4
10 6 5
9 7 2
10 7 3
9 7 3
10 7 4
9 8 1
10 8 2
OBS.FREQ.
O.-C.
54598.440
55957.590
53303.820
53359.850
53314.070
53111.790
53111.790
53070.450
53070.450
54417.590
60728.640
53989.050
63103.720
58199.880
61321.920
59955.620
59955.810
60180.070
60072.670
59909.910
59906.720
59799.530
59799.530
59739.340
59739.340
59703.570
59703.570
60042.480
66625.150
59760.380
64334.480
68694.120
66560.350
66848.000
66661.320
66651.300
66505.150
66505.150
66420.270
66420.270
66369.700
0.304
-0.184
0.031
0.073
-0.001
0.041
0.055
0.020
0.020
-0.066
-0.170
0.116
-0.095
-0.300
-0.068
-0.122
0.068
0.065
0.331
-0.205
0.291
-0.231
-0.165
0.194
0.194
-0.068
-0.068
-0.099
0.050
0.014
0.111
0.073
0.029
-0.312
-0.113
0.072
-0.110
0.135
0.067
0.070
0.146
DISTORTION CONTRIBUTION
TOTAL
FIXED
-8.52
-10.94
-5.68
-3.05
-2.90
6.05
6.05
11.73
11.73
-5.58
-10.81
-5.74
-15.64
-8.40
-12.79
-9.08
-9.08
-6.76
-6.34
-1.72
-1.70
3.86
3.86
10.31
10.31
17.69
17.69
-7.46
-13.01
-7.71
-11.31
-19.88
-13.25
-10.88
-5.78
-5.72
0.58
0.59
7.83
7.83
16.08
0.30
0.05
0.20
0.04
0.05
-0.21
-0.21
-0.38
-0.38
0.46
0.49
0.45
0.15
0.57
0.08
0.34
0.34
0.11
0.15
0.01
-0.15
-0.15
-0.34
-0.34
-0.56
-0.56
0.58
0.72
0.57
0.79
0.13
0.53
0.28
0.10
0.11
-0.07
-0.07
-0.28
-0.28
-0.52
21
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
8
9
9
0
1
2
2
3
5
5
7
7
8
8
9
9
10
10
0
1
1
7
7
8
8
9
9
10
10
11
11
RMS=
2
0
1
10
10
8
9
7
5
6
3
4
2
3
1
2
0
1
11
10
11
4
5
3
4
2
3
1
2
0
1
10
10
10
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
8
9
9
0
1
2
2
3
5
5
7
7
8
8
9
9
10
10
0
1
1
7
7
8
8
9
9
10
10
11
11
0.1341
3
1
2
11
11
9
10
8
6
7
4
5
3
4
2
3
1
2
12
11
12
5
6
4
5
3
4
2
3
1
2
66369.700
66338.720
66338.720
65687.020
65507.410
76888.620
70387.060
76165.000
73447.000
73421.780
73114.970
73114.970
73045.590
73045.590
73002.720
73002.720
72976.060
72976.060
71348.600
77900.250
71237.300
79825.000
79825.000
79732.900
79732.900
79674.960
79674.960
79638.300
79638.300
79615.640
79615.640
0.146
-0.120
-0.120
-0.099
-0.020
-0.181
0.071
0.122
0.008
-0.085
-0.041
-0.027
-0.040
-0.040
0.109
0.109
-0.095
-0.095
-0.136
0.129
0.146
-0.020
0.031
0.003
0.004
0.053
0.053
0.085
0.085
-0.101
-0.101
16.08
25.35
25.35
-9.79
-10.06
-26.59
-14.62
-28.68
-11.21
-11.03
4.15
4.15
13.29
13.29
23.54
23.54
34.94
34.94
-12.58
-17.79
-12.84
-0.88
-0.88
9.20
9.20
20.45
20.45
32.94
32.94
46.67
46.67
-0.52
-0.80
-0.80
0.70
0.69
0.50
1.04
0.20
0.23
0.25
-0.18
-0.18
-0.45
-0.45
-0.75
-0.75
-1.10
-1.10
0.84
1.31
0.83
-0.05
-0.05
-0.34
-0.34
-0.67
-0.67
-1.05
-1.05
-1.46
-1.46
GRAMDET.=0.96E-04
ROTATIONAL CONSTANTS (MHZ):
11894.988929
3753.381097
+0.203230
0.013378
QUARTIC DISTORTION CONSTANTS:
4.53944994 -27.66721843
+0.01802575
0.02847311
2851.314430
0.013243
45.50000000
0.00000000
1.46773453
0.02752056
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
14.000
0.731 16.000
-0.721 -0.859 16.000
0.109 0.332 0.160 9.000
-0.211 -0.202 0.071 -0.533 10.000
0.634 0.944 -0.915 0.166 -0.217
8.000
DERIVED CONSTANTS:
KAPPA=-0.800509
MOMENTS OF INERTIA AND DEFECT (U*A**2):
42.48671882 134.64634604 177.24423678
+0.00072590
0.00047992
0.00082320
0.11117191
0.00186680
22
STANDARD DISTORTION CONSTANTS (KHZ):
-89.488926
-29.899676
-6.415923
5.625699
-18.157800
68.727575
23
TABLE 7S: Microwave Spectrum of the Ground Vibrational State of DHNCH=CHCN (DN-C-C in the Anitperiplanar Position)
UNCERTAINTY: = +-0.15 MHZ
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
72
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
7 1 6
8 1 7
7 4 3
8 4 4
7 7 0
8 7 1
7 7 1
8 7 2
8 0 8
9 0 9
8 1 7
9 1 8
8 1 8
9 1 9
8 2 6
9 2 7
8 2 7
9 2 8
8 4 4
9 4 5
8 4 4
9 4 5
8 4 5
9 4 6
8 4 5
9 4 6
8 6 2
9 6 3
8 6 3
9 6 4
8 7 1
9 7 2
8 7 2
9 7 3
8 8 0
9 8 1
8 8 1
9 8 2
9 1 8
10 1 9
9 1 9
10 1 10
9 2 7
10 2 8
9 2 8
10 2 9
9 3 6
10 3 7
9 3 7
10 3 8
9 4 5
10 4 6
9 4 6
10 4 7
9 5 4
10 5 5
9 5 5
10 5 6
9 6 3
10 6 4
9 6 4
10 6 5
9 7 2
10 7 3
9 7 3
10 7 4
9 8 1
10 8 2
9 8 2
10 8 3
9 9 0
10 9 1
9 9 1
10 9 2
10 2 9
11 2 10
10 3 7
11 3 8
10 3 8
11 3 9
10 4 6
11 4 7
OBS.FREQ.
O.-C.
52955.720
51521.520
51298.780
51298.780
53117.720
59022.870
52597.450
60778.300
56483.690
58076.530
58076.860
58009.120
58009.300
57784.900
57784.900
57738.520
57738.520
57712.820
57712.820
64884.630
58238.190
67605.720
62484.020
65974.440
64369.900
64686.660
64542.800
64376.070
64370.770
64254.300
64254.300
64188.500
64188.500
64150.680
64150.680
64129.430
64129.430
68413.120
73102.730
70736.510
71368.490
-0.024
-0.077
0.256
0.256
-0.070
-0.005
0.007
-0.027
0.117
-0.163
0.167
0.056
0.236
-0.165
-0.134
-0.093
-0.092
0.132
0.132
-0.009
0.012
-0.096
-0.038
-0.090
0.125
0.020
-0.261
-0.088
0.220
0.004
0.122
-0.005
-0.004
-0.022
-0.022
0.106
0.106
-0.078
0.000
-0.022
-0.154
DISTORTION CONTRIBUTION
TOTAL
FIXED
-8.15
-1.04
16.06
16.06
-5.12
-10.51
-5.22
-14.33
-7.48
-4.18
-4.18
-3.90
-3.90
7.91
7.91
15.41
15.41
24.00
24.00
-12.78
-7.03
-19.53
-10.23
-16.70
-11.25
-8.60
-7.88
-1.91
-1.87
5.38
5.38
13.78
13.78
23.38
23.38
34.19
34.19
-13.35
-24.84
-15.82
-14.63
0.26
0.03
-0.34
-0.34
0.44
0.43
0.43
0.11
0.52
0.10
0.10
0.13
0.13
-0.14
-0.14
-0.31
-0.31
-0.51
-0.51
0.64
0.54
0.23
0.72
0.11
0.47
0.18
0.25
0.09
0.10
-0.06
-0.06
-0.25
-0.25
-0.47
-0.47
-0.72
-0.72
0.95
0.17
0.69
0.28
24
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
12
12
4
5
5
6
6
7
7
8
8
9
9
10
10
0
1
1
3
4
4
5
5
7
7
8
8
9
9
10
10
0
1
RMS=
7
5
6
4
5
3
4
2
3
1
2
0
1
11
10
11
9
7
8
6
7
4
5
3
4
2
3
1
2
12
12
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
12
12
13
13
4
5
5
6
6
7
7
8
8
9
9
10
10
0
1
1
3
4
4
5
5
7
7
8
8
9
9
10
10
0
1
0.1381
8
6
7
5
6
4
5
3
4
2
3
1
2
12
11
12
10
8
9
7
8
5
6
4
5
3
4
2
3
13
13
71089.440
70906.840
70893.450
70738.890
70738.890
70649.050
70649.050
70596.590
70596.590
70565.730
70565.730
70548.640
70548.640
69606.660
76071.460
69450.070
77044.800
78143.810
77639.940
77469.280
77438.130
77122.340
77122.340
77051.590
77051.590
77009.070
77009.070
76983.970
76983.970
75133.090
75033.050
-0.005
-0.202
0.260
-0.211
0.163
-0.261
-0.255
-0.166
-0.166
-0.087
-0.087
0.006
0.006
-0.025
0.089
-0.119
-0.207
0.146
0.125
0.133
0.154
0.182
0.203
-0.069
-0.069
0.047
0.047
-0.011
-0.011
0.201
-0.089
-12.99
-6.51
-6.40
1.72
1.72
11.06
11.06
21.68
21.68
33.62
33.62
46.91
46.91
-11.39
-17.18
-11.71
-21.05
-22.68
-19.27
-12.54
-12.27
7.10
7.10
18.77
18.77
31.86
31.86
46.40
46.40
-14.37
-14.67
0.40
0.21
0.22
0.04
0.04
-0.16
-0.16
-0.41
-0.41
-0.68
-0.68
-0.99
-0.99
0.79
1.20
0.79
0.96
0.38
0.60
0.35
0.38
-0.04
-0.04
-0.31
-0.31
-0.61
-0.61
-0.94
-0.94
0.93
0.93
GRAMDET.=0.13E-03
ROTATIONAL CONSTANTS (MHZ):
12157.253355
3607.428434
+0.235438
0.012797
QUARTIC DISTORTION CONSTANTS:
4.20158523 -32.19220071
+0.01659980
0.02755485
2780.622391
0.012084
45.50000000
0.00000000
1.37238958
0.02163747
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
14.000
0.673 16.000
-0.729 -0.814 16.000
0.009 0.420 0.150 9.000
-0.115 -0.063 0.098 -0.217 10.000
0.581 0.938 -0.872 0.270 -0.157
8.000
DERIVED CONSTANTS:
KAPPA=-0.823645
MOMENTS OF INERTIA AND DEFECT (U*A**2):
41.57016682 140.09399195 181.75033459
+0.00080505
0.00049698
0.00078984
0.08617582
0.00190356
25
STANDARD DISTORTION CONSTANTS (KHZ):
-70.037538
-27.785458
-5.827224
16.408502
-16.806341
78.747619
26
TABLE 8S: Microwave Spectrum of the Ground Vibrational State of H2NCH=CDCN
(Deuteration adjacent to cyano group)
ACCURACY: +-0.15 MHZ
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
38
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
RMS=
0.1804
GRAMDET.=0.13E-03
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
5 0 5
6 0 6
5 1 4
6 1 5
5 1 5
6 1 6
5 2 3
6 2 4
5 2 4
6 2 5
6 3 4
7 3 5
6 4 2
7 4 3
6 6 0
7 6 1
6 6 1
7 6 2
7 0 7
8 0 8
7 1 6
8 1 7
7 1 7
8 1 8
7 2 5
8 2 6
7 2 6
8 2 7
7 3 4
8 3 5
7 3 5
8 3 6
7 4 3
8 4 4
7 4 4
8 4 5
7 6 1
8 6 2
7 6 2
8 6 3
7 7 0
8 7 1
7 7 1
8 7 2
8 0 8
9 0 9
8 1 8
9 1 9
8 2 7
9 2 8
8 2 7
9 2 8
8 3 5
9 3 6
8 3 6
9 3 7
8 4 4
9 4 5
8 4 5
9 4 6
8 6 2
9 6 3
8 6 3
9 6 4
8 7 1
9 7 2
8 7 2
9 7 3
8 8 0
9 8 1
8 8 1
9 8 2
9 0 9
10 0 10
9 1 9
10 1 10
OBS.FREQ.
O.-C.
37176.020
41565.520
36178.850
41515.440
39167.560
46551.550
46544.780
46360.940
46360.940
48325.810
54303.590
47795.360
56049.170
51734.820
54205.170
53213.640
53322.140
53258.110
53028.590
53028.590
52980.720
52980.720
53885.850
53536.420
57884.600
57884.600
61510.590
59835.660
60169.300
60018.640
59714.670
59714.670
59643.890
59643.890
59602.120
59602.120
59467.120
59245.550
-0.004
-0.216
-0.055
0.133
0.019
-0.014
0.033
-0.115
-0.111
0.212
0.327
0.057
0.056
0.158
0.265
-0.333
-0.078
0.033
-0.242
-0.217
0.214
0.215
-0.303
0.227
-0.203
-0.203
-0.056
-0.050
0.137
-0.074
0.035
0.149
-0.051
-0.050
0.012
0.012
0.243
-0.183
DISTORTION CONTRIBUTION
TOTAL
FIXED
-1.70
-3.73
-1.44
-3.70
-1.80
-2.46
0.11
8.12
8.12
-3.27
-7.25
-3.35
-10.04
-4.95
-6.95
-4.80
-2.23
-2.03
7.16
7.16
13.01
13.01
-4.48
-4.67
-7.03
-7.03
-12.08
-7.80
-5.72
-5.15
5.32
5.32
11.95
11.95
19.53
19.53
-6.02
-6.26
0.20
0.09
0.20
-0.04
0.16
0.11
-0.02
-0.26
-0.26
0.37
0.34
0.37
0.07
0.42
0.04
0.22
0.04
0.06
-0.23
-0.23
-0.41
-0.41
0.48
0.47
0.61
0.61
0.08
0.37
0.11
0.16
-0.16
-0.16
-0.37
-0.37
-0.61
-0.61
0.60
0.59
27
RMS=
0.1804
GRAMDET.=0.13E-03
ROTATIONAL CONSTANTS (MHZ):
11367.333399
3763.718651
+0.444722
0.025882
QUARTIC DISTORTION CONSTANTS:
4.17844999 -28.42802700
+0.07041160
0.10213950
2825.377988
0.021371
45.50000000
0.00000000
1.42663535
0.06907536
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
13.000
0.542 16.000
-0.678 -0.692 16.000
-0.020 0.584 0.142 8.000
-0.091 -0.080 0.060 -0.266 8.000
0.411 0.922 -0.767 0.453 -0.183
7.000
DERIVED CONSTANTS:
KAPPA=-0.780298
MOMENTS OF INERTIA AND DEFECT (U*A**2):
44.45889218 134.27652192 178.87130578
+0.00173936
0.00092337
0.00135298
0.13589167
0.00351708
STANDARD DISTORTION CONSTANTS (KHZ):
-85.001692
-28.126883
-5.300717
8.755713
-16.713800
71.528795
28
TABLE 9S: Microwave Spectrum of the Ground Vibrational State of H2NCD=CHCN
(Deuteration adjacent to amino group)
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
48
ACCURACY: +-0.15 MHZ
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
RMS=
0.1518
GRAMDET.=0.52E-03
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
2 1 1
3 1 2
2 2 1
3 2 2
3 0 3
4 0 4
3 1 3
4 1 4
3 2 1
4 2 2
4 0 4
5 0 5
4 1 3
5 1 4
4 2 2
5 2 3
4 2 3
5 2 4
4 3 1
5 3 2
5 0 5
6 0 6
5 1 4
6 1 5
5 2 4
6 2 5
5 3 2
6 3 3
5 5 0
6 5 1
5 5 1
6 5 2
6 0 6
7 0 7
6 1 6
7 1 7
6 2 5
7 2 6
6 3 3
7 3 4
6 4 3
7 4 4
7 1 6
8 1 7
7 2 5
8 2 6
7 3 4
8 3 5
7 3 5
8 3 6
7 4 3
8 4 4
7 4 3
8 4 4
7 6 1
8 6 2
7 6 2
8 6 3
7 7 0
8 7 1
7 7 1
8 7 2
8 0 8
9 0 9
8 1 7
9 1 8
8 1 8
9 1 9
8 2 6
9 2 7
8 2 7
9 2 8
8 3 5
9 3 6
8 3 6
9 3 7
8 4 4
9 4 5
OBS.FREQ.
O.-C.
20550.910
19334.310
25213.390
23996.880
26297.990
31137.020
34031.330
33178.560
32094.190
32450.820
36883.760
40636.900
38406.290
39059.070
38817.780
38817.780
42500.620
41564.970
44662.100
45753.620
45398.410
53422.920
54330.110
52560.340
51970.550
51981.720
51981.720
51783.340
51783.340
51749.730
51749.730
53567.020
59538.270
53046.290
61332.820
56977.540
59500.730
58473.450
58596.820
0.021
-0.096
-0.115
0.180
-0.040
0.295
0.026
0.209
0.263
-0.089
-0.181
-0.252
0.064
-0.265
-0.064
-0.035
0.176
-0.221
0.021
0.081
0.086
0.230
0.025
0.203
-0.160
0.079
0.079
-0.091
-0.084
-0.125
-0.125
-0.034
-0.152
-0.186
-0.030
0.036
-0.230
-0.025
-0.095
DISTORTION CONTRIBUTION
TOTAL
FIXED
-0.39
0.18
-0.70
-0.35
-0.37
-1.21
-2.00
-1.37
-0.75
0.19
-1.83
-3.38
-1.70
-0.89
3.83
3.83
-2.59
-2.36
-3.03
-2.69
0.07
-7.13
-8.60
-5.45
-4.29
-1.89
-1.89
5.89
5.89
10.80
10.80
-4.83
-9.26
-4.92
-12.47
-6.86
-9.44
-7.03
-4.70
-0.03
0.06
0.08
-0.03
0.11
0.01
-0.04
0.07
-0.02
0.18
0.06
0.13
-0.01
-0.13
-0.13
0.25
0.25
0.23
0.01
-0.01
0.26
0.03
0.04
0.17
0.03
0.03
-0.19
-0.19
-0.34
-0.34
0.44
0.43
0.43
0.11
0.52
0.07
0.30
0.10
29
8
8
8
8
8
8
8
9
9
4
6
6
7
7
8
8
0
1
5
2
3
1
2
0
1
9
9
9
9
9
9
9
9
9
10
10
4 6
6 3
6 4
7 2
7 3
8 1
8 2
0 10
1 10
58527.540 0.192
58296.680 0.112
58296.680 0.145
58247.220 -0.026
58247.220 -0.026
58218.570 0.070
58218.570 0.070
59093.930 -0.071
58734.750 0.207
-4.47
4.30
4.30
9.86
9.86
16.23
16.23
-6.44
-6.63
0.13
-0.14
-0.14
-0.31
-0.31
-0.51
-0.51
0.55
0.54
STOPPED ON DIVERGENCY
RMS=
0.1518
GRAMDET.=0.52E-03
ROTATIONAL CONSTANTS (MHZ):
12241.570388
3640.608859
+0.403011
0.017194
QUARTIC DISTORTION CONSTANTS:
3.65977917 -24.01969362
+0.04002988
0.08326428
2804.132570
0.015802
45.50000000
0.00000000
1.12040853
0.04837718
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
13.000
0.605 16.000
-0.663 -0.799 16.000
0.079 0.465 0.105 8.000
-0.213 -0.103 0.111 -0.298 8.000
0.456 0.914 -0.838 0.323 -0.170
7.000
DERIVED CONSTANTS:
KAPPA=-0.822732
MOMENTS OF INERTIA AND DEFECT (U*A**2):
41.28384137 138.81717855 180.22651829
+0.00135913
0.00065563
0.00101562
0.12549837
0.00269840
STANDARD DISTORTION CONSTANTS (KHZ):
-100.560342
-23.602385
-5.675848
3.238636
-14.639117
63.561905
30
TABLE 10S: Microwave Spectrum of the Ground Vibrational State of H215NCH=CHCN
(15N in the amino group)
ACCURACY: +-=.15 MHZ
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
48
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
RMS=
0.1003
GRAMDET.=0.27E-03
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
5 0 5
6 0 6
5 1 4
6 1 5
5 1 5
6 1 6
5 2 3
6 2 4
5 2 4
6 2 5
5 3 2
6 3 3
5 3 3
6 3 4
5 4 1
6 4 2
5 5 0
6 5 1
5 5 1
6 5 2
6 0 6
7 0 7
6 1 5
7 1 6
6 1 6
7 1 7
6 2 4
7 2 5
6 2 5
7 2 6
6 3 3
7 3 4
6 4 2
7 4 3
6 4 3
7 4 4
6 5 1
7 5 2
6 5 2
7 5 3
6 6 0
7 6 1
6 6 1
7 6 2
7 1 6
8 1 7
7 1 7
8 1 8
7 2 6
8 2 7
7 3 5
8 3 6
7 4 3
8 4 4
7 4 4
8 4 5
7 6 1
8 6 2
7 6 2
8 6 3
7 7 0
8 7 1
7 7 1
8 7 2
8 1 7
9 1 8
8 1 8
9 1 9
8 2 6
9 2 7
8 2 7
9 2 8
8 3 5
9 3 6
8 3 6
9 3 7
OBS.FREQ.
O.-C.
37456.940
41314.270
36323.340
40881.640
39036.060
39718.430
39571.880
39519.950
39466.800
39466.800
43154.490
47888.410
42218.370
48079.910
45390.870
46531.270
46170.260
46158.790
46081.200
46081.200
46040.560
46040.560
54290.080
48066.420
51679.330
52838.220
52855.640
52823.590
52650.230
52650.230
52616.470
52616.470
60488.790
53873.360
62385.250
57896.070
60531.440
59446.990
-0.052
-0.038
0.014
0.064
-0.162
-0.054
-0.009
0.044
0.076
0.109
-0.049
0.040
0.027
0.003
0.006
0.013
-0.214
-0.034
-0.125
0.054
0.064
0.065
0.131
0.182
0.041
-0.132
0.255
-0.086
0.000
0.007
-0.068
-0.068
-0.028
-0.072
0.046
0.043
0.024
-0.212
DISTORTION CONTRIBUTION
TOTAL
FIXED
-2.17
-4.07
-1.73
-3.61
-1.96
-0.86
-0.64
1.94
5.30
5.30
-3.05
-6.17
-2.78
-6.54
-3.56
-3.03
0.53
0.56
4.51
4.51
9.28
9.28
-8.56
-4.11
-5.61
-4.92
-1.77
-1.66
8.40
8.40
14.83
14.83
-11.04
-5.76
-15.06
-8.12
-11.28
-8.21
0.18
0.06
0.18
-0.04
0.14
-0.01
0.02
-0.05
-0.13
-0.13
0.26
0.14
0.25
-0.02
0.23
0.01
-0.02
-0.01
-0.11
-0.11
-0.22
-0.22
0.27
0.34
0.36
0.18
0.03
0.05
-0.19
-0.19
-0.35
-0.35
0.44
0.43
0.11
0.53
0.07
0.31
31
8
8
8
8
8
8
8
8
8
8
RMS=
4
4
5
5
6
6
7
7
8
8
4
5
3
4
2
3
1
2
0
1
9
9
9
9
9
9
9
9
9
9
4
4
5
5
6
6
7
7
8
8
0.1003
5
6
4
5
3
4
2
3
1
2
59585.070
59510.150
59365.070
59363.100
59272.980
59272.980
59223.110
59223.110
59194.790
59194.790
-0.070
-0.030
-0.072
0.253
-0.033
0.004
0.035
0.035
-0.017
-0.017
-5.15
-4.84
0.35
0.36
6.62
6.62
13.89
13.89
22.23
22.23
0.10
0.13
0.01
-0.14
-0.14
-0.32
-0.32
-0.52
-0.52
GRAMDET.=0.27E-03
ROTATIONAL CONSTANTS (MHZ):
12352.107218
3704.154867
+0.266882
0.013842
QUARTIC DISTORTION CONSTANTS:
4.42098173 -31.22356764
+0.02987254
0.05546095
2847.459381
0.014010
45.50000000
0.00000000
1.39460068
0.05143012
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
14.000
0.642 16.000
-0.646 -0.850 16.000
0.019 0.200 0.307 8.000
-0.161 0.053 -0.060 -0.305
0.519 0.908 -0.918 -0.078
9.000
0.060
7.000
DERIVED CONSTANTS:
KAPPA=-0.819731
MOMENTS OF INERTIA AND DEFECT (U*A**2):
40.91439955 136.43572369 177.48419988
+0.00088400
0.00050985
0.00087323
0.13407664
0.00203401
STANDARD DISTORTION CONSTANTS (KHZ):
-74.789656
-28.840732
-6.527121
13.504806
-17.683927
76.021611
32
TABLE 11S: Microwave Spectrum of the Ground Vibrational State of H2NCH=CHC15N
(15N in the cyano group)
ACCURACY: +-0.15 MHZ
TOTAL NUMBER OF ACCEPTED TRANSITIONS:
48
FIXED CONSTANTS:
D 3=
45.5000000
D 5=
6.4200000
D 6=
0.0000000
D 7=
0.0000000
D 8=
0.0000000
D 9=
0.0000000
D10=
0.0000000
D11=
0.0000000
D12=
0.0000000
RMS=
0.1290
GRAMDET.=0.32E-03
TRANSITION
J’’Ka’’Kc’’ → J’Ka’Kc’
5 0 5
6 0 6
5 1 4
6 1 5
5 1 5
6 1 6
5 2 3
6 2 4
5 2 4
6 2 5
5 3 2
6 3 3
5 3 3
6 3 4
5 4 1
6 4 2
5 4 1
6 4 2
5 4 2
6 4 3
5 4 2
6 4 3
5 5 0
6 5 1
5 5 1
6 5 2
6 1 5
7 1 6
6 1 6
7 1 7
6 2 5
7 2 6
6 3 3
7 3 4
6 3 4
7 3 5
6 4 2
7 4 3
6 4 3
7 4 4
6 5 1
7 5 2
6 5 2
7 5 3
6 6 0
7 6 1
6 6 1
7 6 2
7 0 7
8 0 8
7 1 7
8 1 8
7 2 6
8 2 7
7 3 4
8 3 5
7 3 5
8 3 6
7 4 3
8 4 4
7 4 4
8 4 5
7 6 1
8 6 2
7 6 2
8 6 3
7 7 0
8 7 1
7 7 1
8 7 2
8 1 7
9 1 8
8 2 7
9 2 8
8 3 5
9 3 6
8 4 4
9 4 5
OBS.FREQ.
O.-C.
37172.360
40873.030
36022.520
40369.030
38648.000
39273.670
39144.920
39093.680
39093.680
39091.110
39091.110
39045.020
39045.020
47401.320
41877.010
44949.290
45994.000
45709.720
45667.920
45658.280
45586.260
45586.260
45548.960
45548.960
48439.530
47686.290
51189.120
52821.120
52270.120
52273.040
52246.910
52085.910
52085.910
52054.980
52054.980
59954.840
57362.230
59776.970
58918.750
-0.075
0.029
0.076
0.017
0.143
-0.012
0.088
-0.167
-0.167
0.200
0.200
-0.058
-0.032
0.375
0.039
0.014
-0.048
-0.117
-0.078
0.012
-0.211
-0.070
-0.021
-0.020
-0.095
0.138
-0.093
-0.064
-0.178
-0.160
0.215
0.011
0.017
-0.041
-0.041
-0.137
-0.031
-0.128
0.156
DISTORTION CONTRIBUTION
TOTAL
FIXED
-2.06
-3.94
-1.58
-3.43
-1.87
-0.80
-0.60
1.85
1.85
1.86
1.86
5.04
5.04
-5.98
-2.54
-3.38
-2.84
-2.29
0.52
0.54
4.30
4.30
8.82
8.82
-3.88
-3.76
-5.34
-6.00
-4.68
-1.65
-1.56
8.00
8.00
14.10
14.10
-10.80
-7.73
-10.59
-4.83
0.17
0.05
0.18
-0.04
0.13
-0.01
0.02
-0.05
-0.05
-0.05
-0.05
-0.12
-0.12
0.13
0.25
0.22
0.01
0.08
-0.02
-0.01
-0.10
-0.10
-0.21
-0.21
0.34
0.33
0.35
0.04
0.17
0.03
0.04
-0.18
-0.18
-0.33
-0.33
0.41
0.51
0.07
0.10
33
8
8
8
8
8
8
8
9
9
4
6
6
7
7
8
8
0
1
5
2
3
1
2
0
1
9
9
9
9
9
9
9
9
9
10
10
4 6
6 3
6 4
7 2
7 3
8 1
8 2
0 10
1 10
58856.100 0.255
58634.750 -0.064
58634.750 -0.036
58589.040 0.048
58589.040 0.048
58563.210 0.046
58563.210 0.046
59577.940 -0.091
59192.190 0.081
-4.58
6.31
6.31
13.22
13.22
21.13
21.13
-6.85
-7.07
0.13
-0.14
-0.14
-0.30
-0.30
-0.50
-0.50
0.54
0.53
STOPPED ON DIVERGENCY
RMS=
0.1290
GRAMDET.=0.32E-03
ROTATIONAL CONSTANTS (MHZ):
12489.737323
3656.844754
+0.379659
0.015974
QUARTIC DISTORTION CONSTANTS:
4.19584539 -29.66379294
+0.03845620
0.07590938
2826.514210
0.014194
45.49999993
0.00000000
1.38715537
0.04665532
6.42000000
0.00000000
SIGNIFICANT DIGITS AND CORRELATION MATRIX:
13.000
0.597 16.000
-0.606 -0.817 16.000
0.153 0.478 0.056 8.000
-0.183 -0.081 0.067 -0.370 9.000
0.413 0.907 -0.830 0.381 -0.192
7.000
DERIVED CONSTANTS:
KAPPA=-0.828146
MOMENTS OF INERTIA AND DEFECT (U*A**2):
40.46354514 138.20084909 178.79940182
+0.00123000
0.00060371
0.00089791
0.13500759
0.00240717
STANDARD DISTORTION CONSTANTS (KHZ):
-80.128210
-27.880625
-5.686139
11.315583
-16.783382
73.772826
34
TABLE 12S: Hyperfine Structure Sssociated with 3 Rotational Lines of the
13
C2 species Observed by MWFT spectroscopy.
The Rotational, Quartic Centrifugal Distortion, and Hyperfine Constants are Fixed to the Values Given in Table 1
LINES REQUESTED=
1:
2:
3:
4:
5:
6:
7:
8:
9:
10:
11:
12:
159 NUMBER OF PARAMETERS= 16 NUMBER OF ITERATIONS= 10
J KA KC
I
F
J KA KC
I
F
EXP.FREQ.
1
1
1
2
2
2
2
3
3
3
3
3
2
1
1
1
1
0
2
2
2
2
0
1
3
2
2
3
1
2
3
2
3
1
3
2
0
0
0
1
1
1
1
2
2
2
2
2
2
1
2
1
1
0
2
2
2
2
0
1
2
1
2
2
1
1
2
1
2
0
2
1
6645.83170
6645.41840
6645.41840
13225.66710
13225.66710
13225.74200
13225.91280
19676.29300
19676.32970
19676.35740
19676.38990
19676.54390
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
2
2
2
2
3
3
3
3
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
1
2
2
2
2
2
NORMALIZED DIAGONAL:
1 1.00000E+000
2 1.00000E+000
3 1.15430E-001
7 1.00000E+000
8 1.00000E+000
9 1.00000E+000
MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00
1
2
3
4
5
6
7
8
9
10
11
12
10000
20000
30000
110010000
110030000
220010000
220030000
200
1100
2000
40100
41000
MICROWAVE AVG =
MICROWAVE RMS =
END OF ITERATION
1 2
1 10
2 7
3 4
3 12
4 9
5 6
6 2
6 11
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-
CALC.FREQ. 6645.79441
6645.41120
6645.41117
13225.66733
13225.65600
13225.77480
13225.92144
19676.31686
19676.32414
19676.35443
19676.38898
19676.52032
4
10
DIFF.
- EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. -
0.03729
0.00720
0.00723
-0.00023
0.01110
-0.03280
-0.00864
-0.02386
0.00556
0.00297
0.00092
0.02358
1.00000E+000
1.00000E+000
5
11
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00118
0.00118
0.00118
0.00145
0.00145
0.00145
0.00145
0.00133
0.00133
0.00133
0.00133
0.00133
1.00000E+000
1.00000E+000
6
12
6645.41119
6645.41119
13225.66166
13225.66166
DIFF. - WT.
0.00721
0.00721
0.00544
0.00544
0.5000
0.5000
0.5000
0.5000
1.00000E+000
1.00000E+000
NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION
12583.055500000( 0)
0.000000000
3773.7870( 40)
-0.0000
2872.03681(292)
0.00000
-1.491726557( 0)
0.000000000
1.564371145( 0)
0.000000000
1.726185605( 0)
0.000000000
-4.059091167( 0)
0.000000000
-4.415900000( 0)E-03 0.000000000E-03
0.031068000( 0)
0.000000000
-0.045500000( 0)
0.000000000
-1.448700000( 0)E-03 0.000000000E-03
-6.420000000( 0)E-03 0.000000000E-03
0.001767 MHz, IR AVG =
0.019465 MHz, IR RMS =
2 OLD, NEW RMS ERROR=
1 3 -0.000000
1 11 0.000000
2 8 0.000000
3 5 0.000000
4 1 0.000000
4 10 0.000000
5 7 0.000000
6 3 0.000000
6 12 0.000000
1 4
1 12
2 9
3 6
4 2
4 11
5 8
6 4
7 1
0.00000
0.00000
6.48818
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1 5
2 1
2 10
3 7
4 3
4 12
5 9
6 5
7 2
6.48818
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1 6 0.000000
2 3 -0.993316
2 11 0.000000
3 8 0.000000
4 5 0.000000
5 1 0.000000
5 10 0.000000
6 7 0.000000
7 3 0.000000
1 7
2 4
2 12
3 9
4 6
5 2
5 11
6 8
7 4
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1 8 0.000000
2 5 0.000000
3 1 -0.000000
3 10 0.000000
4 7 0.000000
5 3 0.000000
5 12 0.000000
6 9 0.000000
7 5 0.000000
1 9 0.000000
2 6 0.000000
3 2 -0.993316
3 11 0.000000
4 8 0.000000
5 4 0.000000
6 1 0.000000
6 10 0.000000
7 6 0.000000
35
7 8 0.000000
8 4 0.000000
9 1 0.000000
9 10 0.000000
10 6 0.000000
11 3 0.000000
11 12 0.000000
12 8 0.000000
NCC=CHCNH2 (Z ou
7 9 0.000000 7 10
8 5 0.000000 8 6
9 2 0.000000 9 3
9 11 0.000000 9 12
10 7 0.000000 10 8
11 4 0.000000 11 5
12 1 0.000000 12 2
12 9 0.000000 12 10
cis) 14N - 14N - 13C2
0.000000 7 11
0.000000 8 7
0.000000 9 4
0.000000 10 1
0.000000 10 9
0.000000 11 6
0.000000 12 3
0.000000 12 11
Nov 2005
0.000000 7 12 0.000000
0.000000 8 9 0.000000
0.000000 9 5 0.000000
0.000000 10 2 0.000000
0.000000 10 11 0.000000
0.000000 11 7 0.000000
0.000000 12 4 0.000000
0.000000
Wed May 10 11:41:19 2006
8 1
8 10
9 6
10 3
10 12
11 8
12 5
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
8 2
8 11
9 7
10 4
11 1
11 9
12 6
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
8 3
8 12
9 8
10 5
11 2
11 10
12 7
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
36
TABLE 13S: Hyperfine Structure Sssociated with 3 Rotational Lines of the
13
C3 species Observed by MWFT spectroscopy.
The Rotational, Quartic Centrifugal Distortion, and Hyperfine Constants are Fixed to the Values Given in Table 1
NC=CHCNH2 (Z ou cis) 14N - 14N ; CN=HFS-1 ; NH2=HFS-2 ;Fri May 05 17:14:12 2006
LINES REQUESTED= 159 NUMBER OF PARAMETERS= 16 NUMBER OF ITERATIONS= 10
1:
2:
3:
4:
5:
6:
7:
8:
9:
10:
11:
12:
13:
J KA KC
I
F
J KA KC
I
F
EXP.FREQ.
1
1
1
1
2
2
2
3
3
3
3
3
3
2
0
1
1
1
0
2
2
2
2
0
1
1
3
1
2
2
3
2
3
2
3
1
3
3
2
0
0
0
0
1
1
1
2
2
2
2
2
2
2
0
1
2
1
0
2
2
2
2
0
1
1
2
0
1
2
2
1
2
1
2
0
2
2
1
6606.80100
6606.80100
6606.41940
6606.41940
13154.21550
13154.29130
13154.45530
19585.01440
19585.04260
19585.07140
19585.12350
19585.18250
19585.22880
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
1
2
2
2
3
3
3
3
3
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
2
2
2
2
2
2
NORMALIZED DIAGONAL:
1 1.00000E+000
2 1.00000E+000
3 1.04046E-001
7 1.00000E+000
8 1.00000E+000
9 1.00000E+000
MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00
1
2
3
4
5
6
7
8
9
10
11
12
10000
20000
30000
110010000
110030000
220010000
220030000
200
1100
2000
40100
41000
MICROWAVE AVG =
MICROWAVE RMS =
END OF ITERATION
1 2
1 10
2 7
3 4
3 12
4 9
5 6
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-
CALC.FREQ. 6606.79398
6606.80560
6606.41078
6606.41075
13154.20535
13154.31108
13154.45365
19585.03274
19585.03151
19585.06816
19585.10073
19585.20303
19585.22500
4
10
DIFF.
- EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. -
0.00702
-0.00460
0.00862
0.00865
0.01015
-0.01978
0.00165
-0.01834
0.01109
0.00324
0.02277
-0.02053
0.00380
1.00000E+000
1.00000E+000
5
11
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00300
0.00118
0.00118
0.00118
0.00118
0.00145
0.00145
0.00145
0.00122
0.00122
0.00122
0.00122
0.00122
0.00122
1.00000E+000
1.00000E+000
6
12
6606.79979
6606.79979
6606.41076
6606.41076
DIFF. - WT.
0.00121
0.00121
0.00864
0.00864
0.5000
0.5000
0.5000
0.5000
1.00000E+000
1.00000E+000
NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION
12583.055500000( 0)
-0.000000000
3731.6933( 42)
-0.0000
2875.13004(303)
0.00000
-1.491726557( 0)
0.000000000
1.564371145( 0)
0.000000000
1.726185605( 0)
0.000000000
-4.059091167( 0)
0.000000000
-4.415900000( 0)E-03 0.000000000E-03
0.031068000( 0)
0.000000000
-0.045500000( 0)
0.000000000
-1.448700000( 0)E-03 0.000000000E-03
-6.420000000( 0)E-03 0.000000000E-03
0.000355 MHz, IR AVG =
0.013475 MHz, IR RMS =
2 OLD, NEW RMS ERROR=
1 3 -0.000000
1 11 0.000000
2 8 0.000000
3 5 0.000000
4 1 0.000000
4 10 0.000000
5 7 0.000000
1 4
1 12
2 9
3 6
4 2
4 11
5 8
0.00000
0.00000
4.49162
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1 5
2 1
2 10
3 7
4 3
4 12
5 9
4.49162
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1 6 0.000000
2 3 -0.994572
2 11 0.000000
3 8 0.000000
4 5 0.000000
5 1 0.000000
5 10 0.000000
1 7
2 4
2 12
3 9
4 6
5 2
5 11
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1 8 0.000000
2 5 0.000000
3 1 -0.000000
3 10 0.000000
4 7 0.000000
5 3 0.000000
5 12 0.000000
1 9 0.000000
2 6 0.000000
3 2 -0.994572
3 11 0.000000
4 8 0.000000
5 4 0.000000
6 1 0.000000
37
6 2 0.000000
6 11 0.000000
7 8 0.000000
8 4 0.000000
9 1 0.000000
9 10 0.000000
10 6 0.000000
11 3 0.000000
11 12 0.000000
12 8 0.000000
NCC=CHCNH2 (Z ou
6 3 0.000000 6 4
6 12 0.000000 7 1
7 9 0.000000 7 10
8 5 0.000000 8 6
9 2 0.000000 9 3
9 11 0.000000 9 12
10 7 0.000000 10 8
11 4 0.000000 11 5
12 1 0.000000 12 2
12 9 0.000000 12 10
cis) 14N - 14N - 13C3
0.000000 6 5
0.000000 7 2
0.000000 7 11
0.000000 8 7
0.000000 9 4
0.000000 10 1
0.000000 10 9
0.000000 11 6
0.000000 12 3
0.000000 12 11
Nov 2005
0.000000 6 7 0.000000
0.000000 7 3 0.000000
0.000000 7 12 0.000000
0.000000 8 9 0.000000
0.000000 9 5 0.000000
0.000000 10 2 0.000000
0.000000 10 11 0.000000
0.000000 11 7 0.000000
0.000000 12 4 0.000000
0.000000
Wed May 10 11:34:02 2006
6 8
7 4
8 1
8 10
9 6
10 3
10 12
11 8
12 5
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
6 9
7 5
8 2
8 11
9 7
10 4
11 1
11 9
12 6
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
6 10
7 6
8 3
8 12
9 8
10 5
11 2
11 10
12 7
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
38
References and Notes
(1)
Moureu, C.; Bongrand, J. C. Ann. Chim. (Paris) 1920, 14, 47.
(2)
Miller, F. A.; Lemmon, D. H. Spectrochim. Acta, Part A: Molecular and
Biomolecular Spectroscopy 1967, 23, 1415.
(3)
Bénilan, Y.; Jolly, A.; Raulin, F.; Guillemin, J.-C. Planet. Space Sci. 2006,
54, 635.
(4)
Ammonia-15N (10 % isotopic purity) purchased from Aldrich was used to
minimize the cost. Thus, all the 15N-products (cyanoacetylene-15N, both isotopomers of
aminopropenenitrile-15N and amino-15N-propenenitrile) have a 10 % isotopic purity.
(5)
Benidar, A.; Guillemin, J.-C.; Mó, O.; Yáñez, M. J. Phys. Chem. A 2005,
109, 4705.
39