Table 2. Calculated vibrational frequencies of selected normal modes of the ground (S0), the first (1Lb) and the second (1La) excited states of toluene, p-cresol and 3-methylindole compared to their experimental counterparts.
| Assignment | S0 frequency/cm–1
|
1Lb, 1La frequency/cm–1
|
||||
|
1Lb
|
1La | |||||
| Calc. | Expt. | Calc. | Expt. | Calc. | ||
| Toluene | C–C bend | 838 | 788 | 787 | 736 | |
| C–H bend | 1107 | 1030 | 978 | 935 | ||
| p-Cresol | C–C bend | 890 | 844 | 845 | ||
| C–H bend | 1280 | 1174 | 1242 | |||
| 3-Methylindole | C–C stretch | 806 | 758 | 775 | 740 | 784 |
| Benzene C–H bend | 1049 | 1009 | 957 | 919 | 1047 | |