Accurate spectroscopy of polycyclic aromatic compounds: from the rotational
spectrum of fluoren-9-one in the millimeter wave region to its infrared spectrum
Assimo Maris, Camilla Calabrese, Sonia Melandri, and Susana Blanco
Supplemental Material
Table I-SM.
Experimental rotational transition frequency (ν/MHz) lines of fluoren-9-one.
J”(K-1”)-J'(K-1')
ν
νexp.-νcalc. J”(K-1”, K+1”)-J'(K-1', K+1')a
ν
νexp.-νcalc.
24 (24) - 23 (23) 68458.54
-0.08
33 (18) - 32 (17)
66173.33
0.01
25 (24) - 24 (23) 69467.34
-0.06
34 (18) - 33 (17)
67165.88
-0.08
23 (23) - 22 (22) 65567.13
-0.02
35 (18) - 34 (17)
68156.00
0.05
22 (21) - 21 (20) 60793.18
0.19
36 (18) - 35 (17)
69143.00
0.00
23 (21) - 22 (20) 61801.85
0.12
37 (18) - 36 (17)
70126.78
-0.02
23 (20) - 22 (19) 59918.70
-0.04
29 (17) - 28 (16)
60285.52
0.00
24 (20) - 23 (19) 60927.10
0.06
30 (17) - 29 (16)
61283.11
0.02
25 (20) - 24 (19) 61935.03
0.02
31 (17) - 30 (16)
62278.44
0.01
26 (20) - 25 (19) 62942.62
0.08
32 (17) - 31 (16)
63271.25
-0.02
27 (20) - 26 (19) 63949.57
0.03
33 (17) - 32 (16)
64261.29
-0.02
28 (20) - 27 (19) 64956.00
0.10
34 (17) - 33 (16)
65248.17
-0.05
29 (20) - 28 (19) 65961.58
0.07
35 (17) - 34 (16)
66231.64
-0.02
30 (20) - 29 (19) 66966.27
0.02
36 (17) - 35 (16)
67211.27
0.03
31 (20) - 30 (19) 67969.99
0.01
37 (17) - 36 (16)
68186.59
0.05
32 (20) - 31 (19) 68972.52
-0.05
38 (17) - 37 (16)
69157.13
0.03
33 (20) - 32 (19) 69973.88
0.01
39 (17) - 38 (16)
70122.45
0.05
19 (19) - 18 (18) 54001.04
-0.02
31 (16) - 30 (15)
60366.61
0.00
20 (19) - 19 (18) 55009.78
-0.11
32 (16) - 31 (15)
61353.36
-0.01
25 (19) - 24 (18) 60050.56
-0.05
33 (16) - 32 (15)
62336.32
-0.07
26 (19) - 25 (18) 61057.34
-0.04
34 (16) - 33 (15)
63315.20
-0.04
27 (19) - 26 (18) 62063.40
-0.03
35 (16) - 34 (15)
64289.43
0.01
28 (19) - 27 (18) 63068.61
-0.02
36 (16) - 35 (15)
65258.36
-0.04
29 (19) - 28 (18) 64072.85
0.01
32 (15) - 31 (14)
59419.03
0.09
30 (19) - 29 (18) 65075.90
-0.01
33 (15) - 32 (14)
60391.80
0.00
31 (19) - 30 (18) 66077.63
-0.04
34 (15) - 33 (14)
61358.95
0.07
32 (19) - 31 (18) 67078.04
0.07
35 (15) - 34 (14)
62319.56
-0.11
19 (18) - 18 (17) 52118.29
-0.02
36 (15, 22) - 35 (14, 21)
63272.68
0.02
20 (18) - 19 (17) 53126.95
-0.07
36 (15, 21) - 35 (14, 22)
63273.56
0.02
25 (18) - 24 (17) 58165.07
-0.01
37 (15, 23) - 36 (14, 22)
64217.45
0.07
27 (18) - 26 (17) 60175.44
-0.02
37 (15, 22) - 36 (14, 23)
64219.39
0.09
28 (18) - 27 (17) 61179.04
0.01
27 (14) - 26 (13)
52577.06
0.02
29 (18) - 28 (17) 62181.27
-0.02
28 (14) - 27 (13)
53563.41
0.02
30 (18) - 29 (17) 63181.95
-0.11
29 (14) - 28 (13)
54545.41
0.07
31 (18) - 30 (17) 64181.15
0.02
30 (14) - 29 (13)
55522.37
0.09
32 (18) - 31 (17) 65178.30
0.00
a Asymmetry
degenerate K-1 transition doublets are indicated as J”(K-1”)-J'(K-1')
1
Table II-SM.
Vibrational properties of fluoren-9-one calculated at the B3LYP/cc-pVTZ level: C2v symmetry representation, harmonic and
anharmonic (fundamental and first overtones) wavenumbers (ν/cm-1), reduced masses (μ/u), force constants (k/mDyn Å-1), infrared
intensities (Int./km mol-1), a and vibro-rotational coupling constants (α/MHz). Harmonic approximation data are given also for the
MP2/cc-pVTZ level of calculation.
B3LYP
Q(01)
Q(02)
Q(03)
Q(04)
Q(05)
Q(06)
Q(07)
Q(08)
Q(09)
Q(10)
Q(11)
Q(12)
Q(13)
Q(14)
Q(15)
Q(16)
Q(17)
Q(18)
Q(19)
Q(20)
Q(21)
Q(22)
Q(23)
Q(24)
Q(25)
Q(26)
Q(27)
Q(28)
Q(29)
Q(30)
Q(31)
Q(32)
Q(33)
Q(34)
Q(35)
Q(36)
Q(37)
Q(38)
Q(39)
Q(40)
Q(41)
Q(42)
Q(43)
Q(44)
Q(45)
Q(46)
Q(47)
Q(48)
Q(49)
Q(50)
Q(51)
Q(52)
Q(53)
Q(54)
Q(55)
Q(56)
Q(57)
Q(58)
Q(59)
Q(60)
Γirr.
A1
B2
A1
B2
A1
B2
A1
B2
A1
B2
A1
B2
A1
A1
B2
B2
A1
A1
B2
B2
A1
A1
B2
A1
B2
A1
B2
A1
B2
A1
B2
B1
A2
B1
A2
B2
B1
A2
B1
A2
A1
B1
A2
A1
B1
B2
B2
A2
A1
B2
B1
A2
A1
B1
B2
A2
A1
B1
A2
B1
νharm.
μ
k
Int.
3195 1.10 6.60
0.9
3194 1.10 6.59 38.8
3186 1.09 6.54 26.1
3185 1.09 6.53
0.9
3178 1.09 6.48
2.9
3177 1.09 6.47
3.2
3168 1.09 6.42
0.1
3166 1.09 6.42
2.8
1784 12.86 24.12 257.8
1651 6.86 11.01 75.9
1637 6.45 10.18 29.7
1634 6.65 10.46
4.5
1628 5.52 8.63 18.7
1509 2.82 3.78
0.4
1508 2.48 3.32
1.3
1490 2.23 2.92 44.9
1478 2.49 3.21
0.8
1402 4.08 4.73
0.8
1329 3.07 3.20 38.7
1324 2.00 2.07 11.6
1315 1.72 1.76
3.5
1227 2.62 2.33
0.0
1207 2.68 2.29 43.0
1188 1.20 1.00
0.3
1181 1.20 0.99
3.4
1174 2.34 1.90 13.3
1117 1.83 1.35 25.6
1104 2.48 1.78
0.0
1057 1.99 1.31
0.2
1041 2.27 1.45
0.2
1025 5.28 3.27
0.9
1011 1.32 0.79
0.0
1009 1.32 0.79
982 1.44 0.81
2.5
978 1.40 0.79
933 7.24 3.71 53.4
907 1.44 0.70
0.1
906 1.49 0.72
840 3.04 1.26
4.3
807 2.47 0.95
790 6.28 2.31
0.1
760 1.41 0.48 109.4
763 1.54 0.53
739 5.79 1.86
0.0
694 4.25 1.21 14.7
668 6.90 1.81
4.8
634 7.08 1.68
1.6
574 3.29 0.64
567 8.68 1.65
0.6
513 5.69 0.88
2.7
460 4.26 0.53
4.3
440 3.13 0.36
413 6.59 0.66
0.1
412 3.21 0.32
0.8
285 9.41 0.45
5.0
271 4.75 0.21
206 4.63 0.12
0.2
150 7.10 0.09
0.4
132 3.81 0.04
98 4.67 0.03
2.6
νanh.
Int. νovertone Int.
3064
1.0 6119 0.02
3065 36.0 6094 0.02
3062 28.0 6120 0.00
3072
5.8 6130 0.00
3057
2.8 6079 0.00
3057
2.7 6104 0.00
3025
0.3 6063 0.41
3016
3.2 6041 0.59
1751 228.2 3484 5.03
1612 60.5 3222 0.00
1598
4.4 3194 0.07
1598
2.4 3194 0.23
1589 16.0 3180 0.18
1477
0.5 2951 0.00
1478
2.7 2952 0.01
1462 28.6 2921 0.03
1446
0.7 2892 0.00
1372
0.7 2742 0.04
1300 11.7 2599 0.16
1296 16.2 2590 0.01
1285
2.4 2577 0.02
1201
0.0 2399 0.01
1182 24.7 2363 0.19
1175
0.0 2351 0.01
1169
6.6 2339 0.04
1153
7.5 2305 0.00
1097 21.2 2193 0.13
1083
0.2 2174 0.00
1041
0.3 2081 0.00
1026
0.1 2050 0.00
1004
0.7 2016 0.00
1009
0.3 2023 0.07
1007
0.0 2018 0.09
966
0.4 1933 0.02
964
0.0 1930 0.11
918 49.6 1838 9.69
890
0.0 1780 0.04
897
0.0 1797 0.31
830
1.9 1659 0.74
811
0.0 1624 0.03
778
0.1 1556 0.00
753
0.2 1505 0.27
749 99.3 1497 0.01
727
0.0 1455 0.00
690 16.5 1380 0.22
661
4.1 1322 0.00
627
1.2 1254 0.00
573
0.0 1147 0.11
564
0.5 1119 0.02
505
2.4 1008 0.00
454
3.6
909 0.02
433
0.0
866 0.00
407
0.2
815 0.00
401
0.6
802 0.00
279
5.0
560 0.03
269
0.0
539 0.00
201
0.2
403 0.00
155
0.3
310 0.03
138
0.0
277 0.00
100
2.7
199 0.01
αa
0.23
0.23
0.18
0.20
0.18
0.20
0.14
0.15
2.32
0.88
0.93
0.84
0.69
0.54
0.04
0.72
0.10
0.69
0.99
0.47
-0.25
-0.26
1.98
-0.38
-0.05
1.10
0.20
-0.18
0.13
0.26
0.05
0.72
0.75
0.42
0.50
0.81
0.37
0.38
-0.14
0.27
0.21
0.29
0.32
-0.20
0.32
-0.30
-0.53
0.90
0.34
-0.24
-0.08
0.16
-0.04
0.17
-1.29
1.93
-1.96
-0.53
0.03
2.38
αb
0.06
0.06
0.09
0.08
0.08
0.07
0.07
0.07
0.08
0.54
0.52
0.36
0.50
0.32
0.27
0.04
0.33
0.55
0.34
0.14
0.37
0.60
0.14
0.08
0.02
0.11
0.11
0.13
-0.03
-0.01
0.12
0.13
0.11
0.12
0.12
0.09
0.05
0.06
0.13
-0.24
0.45
0.01
0.01
0.17
-0.24
0.18
0.12
-0.01
0.00
0.07
0.01
-0.14
0.11
-0.09
-0.27
-0.23
-0.25
0.14
0.23
-0.28
αc
0.05
0.05
0.06
0.05
0.06
0.05
0.05
0.05
0.22
0.01
0.52
0.27
0.50
0.24
0.18
-0.09
0.43
0.32
0.25
0.14
0.24
0.33
0.29
0.08
0.06
0.23
0.11
0.05
0.22
0.10
0.14
0.01
0.01
0.01
0.00
0.20
0.00
0.00
-0.01
-0.03
0.13
-0.03
-0.03
0.08
-0.04
0.09
0.06
-0.07
0.06
0.10
-0.09
-0.14
0.14
-0.13
0.02
-0.19
0.06
-0.21
-0.15
-0.28
MP2
Q(01)
Q(02)
Q(03)
Q(04)
Q(05)
Q(06)
Q(07)
Q(08)
Q(09)
Q(10)
Q(11)
Q(12)
Q(13)
Q(14)
Q(15)
Q(16)
Q(17)
Q(18)
Q(19)
Q(20)
Q(21)
Q(22)
Q(23)
Q(24)
Q(25)
Q(26)
Q(27)
Q(28)
Q(29)
Q(30)
Q(31)
Q(32)
Q(33)
Q(34)
Q(35)
Q(36)
Q(37)
Q(38)
Q(39)
Q(40)
Q(41)
Q(42)
Q(43)
Q(44)
Q(45)
Q(46)
Q(47)
Q(48)
Q(49)
Q(50)
Q(51)
Q(52)
Q(53)
Q(54)
Q(55)
Q(56)
Q(57)
Q(58)
Q(59)
Q(60)
Γirr.
A1
B2
A1
B2
A1
B2
A1
B2
A1
B2
A1
B2
A1
A1
B2
A1
B2
B2
A1
A1
B2
A1
B2
A1
B2
A1
B2
A1
B2
A1
B2
B1
A2
B1
A2
B2
B1
A2
B1
A1
A2
B1
A1
A2
B1
B2
B2
A1
A2
B2
B1
A2
A1
B1
B2
A2
A1
B1
A2
B1
ν harm.
μ
k
Int.
3236 1.10 6.78
1.4
3235 1.10 6.77 25.8
3225 1.09 6.71 13.7
3224 1.09 6.70
0.1
3217 1.09 6.64
2.0
3215 1.09 6.64
0.8
3206 1.09 6.58
0.0
3205 1.09 6.58
1.8
1759 12.93 23.59 159.6
1652 7.30 11.74 55.0
1647 7.18 11.46 22.2
1636 7.32 11.56
2.4
1636 6.35 10.02
4.1
1528 6.67 9.17
0.1
1501 2.70 3.58
8.0
1497 2.98 3.93
0.9
1477 2.33 2.99 44.7
1468 7.85 9.96
2.5
1452 2.39 2.97
1.9
1319 1.92 1.96
1.1
1317 1.68 1.72 55.5
1249 2.11 1.94
0.6
1228 2.52 2.24 48.0
1184 1.58 1.31
7.3
1178 1.11 0.91
5.1
1173 1.40 1.13
7.1
1120 1.63 1.21 15.8
1099 2.52 1.80
0.0
1049 1.81 1.17
0.1
1038 2.17 1.38
0.5
1017 6.25 3.80
2.8
969 1.21 0.67
0.1
967 1.23 0.68
948 1.37 0.73
2.1
944 1.34 0.71
924 7.20 3.62 43.6
887 1.28 0.59
0.0
879 1.27 0.58
799 2.42 0.91 30.8
780 6.17 2.21
0.0
771 1.36 0.48
741 1.88 0.61 92.5
730 5.70 1.79
0.1
707 5.42 1.60
663 5.89 1.53
8.8
653 6.86 1.72
5.4
617 7.02 1.58
1.6
561 8.64 1.60
0.2
557 3.82 0.70
509 5.75 0.88
1.5
446 4.47 0.52
3.7
421 3.33 0.35
411 6.59 0.66
0.1
399 3.38 0.32
0.9
276 9.28 0.42
4.8
265 4.83 0.20
200 4.62 0.11
0.2
144 7.17 0.09
0.1
128 3.82 0.04
94 4.67 0.02
2.6
a The conversion factor to cm molecule-1 is cf=6.023-1 10-18.
b Because of the C2v symmetry selection rules the A out-of-plane vibrational normal modes are not infrared active.
2
2
Table III-SM.
Vibrational properties of 9H-fluorene calculated at the B3LYP/cc-pVTZ level: C2v symmetry representation, harmonic and
anharmonic (fundamental and first overtones) wavenumbers (ν/cm-1), reduced masses (μ/u), force constants (k/mDyn Å-1), infrared
intensities (Int./km mol-1),a and vibro-rotational coupling constants (α/MHz).
Q(01)
Q(02)
Q(03)
Q(04)
Q(05)
Q(06)
Q(07)
Q(08)
Q(09)
Q(10)
Q(11)
Q(12)
Q(13)
Q(14)
Q(15)
Q(16)
Q(17)
Q(18)
Q(19)
Q(20)
Q(21)
Q(22)
Q(23)
Q(24)
Q(25)
Q(26)
Q(27)
Q(28)
Q(29)
Q(30)
Q(31)
Q(32)
Q(33)
Q(34)
Q(35)
Q(36)
Q(37)
Q(38)
Q(39)
Q(40)
Q(41)
Q(42)
Q(43)
Q(44)
Q(45)
Q(46)
Q(47)
Q(48)
Q(49)
Q(50)
Q(51)
Q(52)
Q(53)
Q(54)
Q(55)
Q(56)
Q(57)
Q(58)
Q(59)
Q(60)
Q(61)
Q(62)
Q(63)
Γirr
A1
B2
A1
B2
A1
B2
A1
B2
B1
A1
B2
A1
B2
A1
B2
A1
B2
A1
A1
A1
B2
B2
A1
A1
B2
A1
B2
A1
B2
A2
B2
A1
B2
A1
B2
B1
A2
B1
A2
B1
A2
B1
A1
B2
A2
B1
A1
A2
B1
A1
B2
A2
B2
B2
B1
A2
B1
A1
A2
B1
A1
A2
B1
νharm.
3190
3189
3178
3176
3167
3165
3160
3159
3045
3023
1650
1649
1624
1620
1515
1512
1490
1483
1452
1376
1347
1333
1325
1255
1223
1210
1195
1183
1179
1166
1133
1121
1056
1048
1029
996
994
980
957
938
887
877
856
815
804
759
758
747
717
646
638
581
555
500
486
441
425
420
277
245
217
138
99
μ
1.10
1.10
1.09
1.09
1.09
1.09
1.09
1.09
1.10
1.06
6.60
6.19
6.33
5.39
2.55
2.79
2.20
2.30
1.14
4.37
2.23
2.52
1.86
2.68
1.77
2.63
1.61
1.15
1.28
1.14
1.70
2.07
2.12
2.26
6.13
1.28
1.29
1.84
1.41
1.60
1.44
1.29
5.29
3.84
2.31
1.28
5.35
1.52
2.99
6.14
6.93
3.46
5.63
4.11
2.93
2.87
2.86
6.46
4.45
2.14
4.37
3.69
4.27
k
6.57
6.57
6.50
6.49
6.43
6.42
6.39
6.39
6.02
5.70
10.58
9.91
9.83
8.34
3.45
3.76
2.88
2.98
1.42
4.88
2.39
2.64
1.92
2.49
1.56
2.27
1.36
0.95
1.05
0.92
1.29
1.53
1.39
1.47
3.82
0.75
0.75
1.04
0.76
0.83
0.67
0.59
2.29
1.50
0.88
0.43
1.81
0.50
0.91
1.51
1.66
0.69
1.02
0.60
0.41
0.33
0.31
0.67
0.20
0.08
0.12
0.04
0.02
Int.
4.8
48.4
40.8
5.2
4.1
1.9
8.3
2.8
8.2
15.2
3.5
0.0
0.2
1.4
7.8
0.1
19.9
10.0
10.9
0.3
5.6
4.0
0.2
3.4
3.4
2.2
3.6
0.0
0.3
0.2
2.5
4.1
0.6
3.8
0.0
3.5
0.0
0.7
0.1
0.3
111.5
0.0
5.8
0.3
7.5
0.1
0.3
0.8
5.6
0.4
6.5
0.2
0.5
αa
0.43
0.44
0.36
0.39
0.32
0.34
0.39
0.38
0.05
0.24
1.49
1.42
1.55
1.46
0.18
1.10
0.99
0.06
0.38
1.27
1.16
1.27
-0.16
0.73
1.23
0.41
0.02
-0.50
-0.09
1.24
0.17
-0.61
0.57
0.79
0.04
1.46
1.54
0.90
1.13
0.47
0.52
-0.30
1.16
0.09
1.14
0.66
-0.32
0.79
-0.35
1.10
-1.47
1.32
0.55
-1.98
0.17
0.64
0.41
-0.27
2.16
-0.51
-3.46
0.29
5.10
αb
0.06
0.06
0.09
0.08
0.10
0.10
0.07
0.07
0.01
0.02
0.52
0.60
0.33
0.38
0.27
0.34
0.09
0.29
-0.01
0.64
0.24
0.25
0.43
0.49
0.07
0.24
0.15
0.03
0.00
0.06
0.12
0.17
-0.07
0.00
0.13
0.11
0.09
0.11
0.09
0.06
0.05
0.05
0.12
0.14
0.01
0.01
0.25
-0.01
-0.01
0.01
0.06
-0.01
0.01
0.05
0.01
-0.12
-0.08
0.11
-0.20
0.03
-0.26
0.28
-0.39
αc
0.05
0.05
0.07
0.06
0.07
0.07
0.06
0.06
0.01
0.01
0.11
-0.06
0.83
0.60
0.22
0.31
0.12
0.23
-0.04
0.39
0.28
0.26
0.32
0.39
0.17
0.25
0.16
0.08
0.12
-0.03
0.10
0.14
0.20
0.13
0.18
0.01
0.01
0.03
-0.01
0.00
0.00
0.01
0.04
0.24
-0.03
-0.03
0.17
-0.05
-0.01
0.08
0.07
-0.08
0.10
0.07
-0.08
-0.15
-0.14
0.16
-0.21
-0.11
0.03
-0.14
-0.40
νanh.
3051
3052
3046
3047
3032
3030
3010
3009
2891
2903
1610
1607
1584
1581
1482
1478
1459
1452
1411
1349
1312
1302
1293
1223
1189
1187
1173
1162
1159
1135
1111
1099
1034
1027
1011
1004
1004
974
962
927
878
860
842
802
799
748
748
741
721
638
632
579
549
491
482
438
421
416
272
244
208
130
98
Int.
0.1
66.0
80.5
10.1
86.8
19.9
83.3
7.9
10.5
17.1
1.0
0.1
0.5
0.8
2.9
0.2
17.2
8.5
7.6
0.1
1.9
4.2
0.1
3.0
1.6
2.1
4.1
0.1
0.0
0.0
0.6
1.9
1.2
0.3
4.5
0.4
0.0
4.4
0.0
0.0
0.0
0.6
0.1
0.2
0.0
100.1
0.0
0.0
17.4
0.2
7.1
0.0
0.1
0.3
0.8
0.0
5.9
0.3
0.0
5.9
0.2
0.0
0.6
a The conversion factor to cm molecule-1 is cf=6.023-1 10-18.
b Because of the C2v symmetry selection rules the A out-of-plane vibrational normal modes are not infrared active.
2
3
νovertone
6069
6091
6079
6096
6051
6039
6010
6041
5714
5698
3221
3213
3173
3162
2960
2954
2916
2901
2796
2695
2620
2601
2585
2450
2380
2372
2346
2327
2318
2263
2222
2198
2067
2053
2022
2018
2012
1949
1929
1854
1757
1719
1685
1603
1599
1496
1496
1481
1443
1276
1265
1158
1098
981
965
877
842
831
544
489
416
259
194
Int.
0.02
0.02
0.06
0.06
0.20
0.17
0.11
0.04
1.17
0.32
0.00
0.00
0.25
0.23
0.00
0.02
0.00
0.00
0.20
0.01
0.02
0.00
0.01
0.01
0.01
0.00
0.00
0.05
0.05
0.18
0.00
0.00
0.00
0.00
0.00
0.40
0.33
0.07
0.20
0.43
0.15
0.07
0.00
0.01
0.00
0.03
0.05
0.11
0.19
0.00
0.01
0.00
0.00
0.00
0.01
0.02
0.00
0.00
0.01
0.02
0.00
0.00
0.00
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