Table 6: Computed vibrational frequencies for the tropolone molecule in the à state by the CIS method.

No.Sym.CIS/6-31++G(d,p)[59]CIS/6-311++G(d,p)
Freq. (cm−1)Freq. (cm−1)

1A35913594
2A30413021
3A30353015
4A30213001
5A30152994
6A30032983
7A16151611
8A15481538
9A15171506
10A14781470
11A14311423
12A13951391
13A13531347
14A12811273
15A12311227
16A11831178
17A11451139
18A10591033
19A945998
20A899938
21A842910
22A899894
23A842832
24A827821
25A760752
26A703701
27A675673
28A631617
29A616606
30A575564
31A516515
32A477466
33A417414
34A350348
35A347344
36A317314
37A259262
38A132130
39A3729