Table 1. Calculated Harmonic Frequencies of the S₀ and S₁ States of Toluene (XMS-CASPT2/cc-pVTZ)^c.

	S0		S1
assignmenta	XMS-CASPT2	Expt.b	XMS-CASPT2	Expt.b
m1	3072	3087	3086	3097
m2	3052	3063	3076	3077
m3	3038	3055	3066	3063
m4	1560	1605	1411
m5	1439	1494	1401
m6	1179	1210	1162	1193
m7	1136	1175	1110	1021
m8	1003	1030	921	935; 934
m9	949	1003	904	966
m10	751	785	719	736; 753
m11	492	521	435	457
m12	798	964	514	687
m13	751	843	511
m14	379	407	211	228; 226
m15	798	978	583
m16	751	895	514	697
m17	637	728	511
m18	379	695	309	423
m19	317	464	287	320; 314
m20	197	216	131	157; 145
m21	3058	3039	3086	3087
m22	3038	3029	3066	3048
m23	1560	1586	1528
m24	1424	1445	1411
m25	1340	1312	1331
m26	1277	1280	1248
m27	1136	1155	1110
m28	1049	1080	1000
m29	587	623	514	532
m30	317	342	309	332; 331

^aAssignments taken from ref (14).

^bExperimental data taken from refs (16, 56, 58).

^cHarmonic frequencies are scaled by 0.954. See the Supporting Information for full details of the scaling parameter.