Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

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)
1	A	3591	3594
2	A	3041	3021
3	A	3035	3015
4	A	3021	3001
5	A	3015	2994
6	A	3003	2983
7	A	1615	1611
8	A	1548	1538
9	A	1517	1506
10	A	1478	1470
11	A	1431	1423
12	A	1395	1391
13	A	1353	1347
14	A	1281	1273
15	A	1231	1227
16	A	1183	1178
17	A	1145	1139
18	A	1059	1033
19	A	945	998
20	A	899	938
21	A	842	910
22	A	899	894
23	A	842	832
24	A	827	821
25	A	760	752
26	A	703	701
27	A	675	673
28	A	631	617
29	A	616	606
30	A	575	564
31	A	516	515
32	A	477	466
33	A	417	414
34	A	350	348
35	A	347	344
36	A	317	314
37	A	259	262
38	A	132	130
39	A	37	29