Table 10.

R and S l-type doublings for C₆H₆, (in cm⁻¹)

Const.	Modes		This work	Lit.	Const.	Modes		This work	Lit.
S	7	6	0.10	—	S	18	8	0.60	0.64
S	8	6	0.19	0.27	S	18	9	−1.50	−1.56
R	8	7	0.18	—	S	18	10	−10.09	−10.26
S	9	6	−0.11	—	R	18	16	0.36	0.36
R	9	7	0.32	0.26[a]	R	18	17	−0.26	−0.39
R	9	8	−0.72	−0.78	S	19	6	1.51	1.92
S	10	6	0.61	0.71	R	19	7	0.03	−0.09
R	10	7	0.04	—	R	19	8	−0.60	−0.39
R	10	8	0.68	0.70	R	19	9	−0.21	−0.20
R	10	9	−1.66	−1.84	R	19	10	0.03	—
R	16	6	−0.01	—	S	19	16	0.69	0.68
S	16	7	−0.13	—	S	19	17	−0.33	−0.33
S	16	8	−0.53	−0.49	S	19	18	0.03	0.04
S	16	9	0.62	0.64	S	20	6	−0.71	−0.35
S	16	10	0.33	0.34	R	20	7	0.05	—
R	17	6	−0.09	—	R	20	8	−0.24	−0.21
S	17	7	0.05	—	R	20	9	−0.28	−0.30
S	17	8	−0.71	−0.68	R	20	10	0.75	0.85
S	17	9	0.13	0.10	S	20	16	0.19	0.23
S	17	10	−0.44	−0.47	S	20	17	0.04	—
R	17	16	−0.40	−0.46	S	20	18	0.77	0.80
R	18	6	0.59	0.77	R	20	19	−0.50	−1.21
S	18	7	−0.02	—

Calculations at the B3LYP/SNSD level, with resonant terms treated within the DVPT2 approach. The reference values are calculated at the B3LYP/TZ2P level, from Table 6 of Ref.172.

Note that in the reference the values are reported as and.

^[a]indicates that the value corresponds with the one reported between parentheses in Ref.172.