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	hartrees
Energy at 0K	-231.663066
Energy at 298.15K	-231.657580
HF Energy	-230.562499
Nuclear repulsion energy	209.604500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3392	3392	8.57	245.70	0.03	0.06
2	A₁	3269	3269	55.43	135.90	0.16	0.27
3	A₁	1789	1789	0.07	37.93	0.11	0.20
4	A₁	1308	1308	3.92	19.80	0.19	0.32
5	A₁	1146	1146	1.05	16.31	0.61	0.76
6	A₁	1028	1028	22.41	15.10	0.28	0.44
7	A₁	948	948	0.00	6.72	0.70	0.82
8	A₁	894	894	66.17	8.36	0.09	0.17
9	A₁	422	422	3.91	10.04	0.63	0.77
10	A₂	3354	3354	0.00	156.50	0.75	0.86
11	A₂	1435	1435	0.00	7.14	0.75	0.86
12	A₂	1325	1325	0.00	9.98	0.75	0.86
13	A₂	1055	1055	0.00	0.12	0.75	0.86
14	A₂	1027	1027	0.00	0.34	0.75	0.86
15	A₂	857	857	0.00	4.59	0.75	0.86
16	A₂	364	364	0.00	3.05	0.75	0.86
17	B₁	3389	3389	51.27	52.78	0.75	0.86
18	B₁	1761	1761	8.52	1.36	0.75	0.86
19	B₁	1357	1357	9.94	0.71	0.75	0.86
20	B₁	1194	1194	0.00	0.04	0.75	0.86
21	B₁	1079	1079	1.81	11.91	0.75	0.86
22	B₁	803	803	39.05	3.66	0.75	0.86
23	B₂	3356	3356	37.88	41.22	0.75	0.86
24	B₂	3259	3259	31.07	121.35	0.75	0.86
25	B₂	1423	1423	40.31	0.02	0.75	0.86
26	B₂	1288	1288	4.78	0.94	0.75	0.86
27	B₂	1075	1075	3.69	1.77	0.75	0.86
28	B₂	1021	1021	6.41	0.04	0.75	0.86
29	B₂	916	916	8.59	2.36	0.75	0.86
30	B₂	544	544	8.60	6.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.779	0.522
C2	0.000	-0.779	0.522
H3	0.000	1.345	1.448
H4	0.000	-1.345	1.448
C5	-1.304	0.663	-0.265
C6	1.304	0.663	-0.265
C7	1.304	-0.663	-0.265
C8	-1.304	-0.663	-0.265
H9	-1.952	1.404	-0.702
H10	1.952	1.404	-0.702
H11	1.952	-1.404	-0.702
H12	-1.952	-1.404	-0.702

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5579	1.0850	2.3170	1.5272	1.5272	2.0969	2.0969	2.3872	2.3872	3.1741	3.1741
C2	1.5579		2.3170	1.0850	2.0969	2.0969	1.5272	1.5272	3.1741	3.1741	2.3872	2.3872
H3	1.0850	2.3170		2.6902	2.2577	2.2577	2.9432	2.9432	2.9042	2.9042	3.9987	3.9987
H4	2.3170	1.0850	2.6902		2.9432	2.9432	2.2577	2.2577	3.9987	3.9987	2.9042	2.9042
C5	1.5272	2.0969	2.2577	2.9432		2.6079	2.9253	1.3252	1.0777	3.3678	3.8812	2.2098
C6	1.5272	2.0969	2.2577	2.9432	2.6079		1.3252	2.9253	3.3678	1.0777	2.2098	3.8812
C7	2.0969	1.5272	2.9432	2.2577	2.9253	1.3252		2.6079	3.8812	2.2098	1.0777	3.3678
C8	2.0969	1.5272	2.9432	2.2577	1.3252	2.9253	2.6079		2.2098	3.8812	3.3678	1.0777
H9	2.3872	3.1741	2.9042	3.9987	1.0777	3.3678	3.8812	2.2098		3.9037	4.8091	2.8087
H10	2.3872	3.1741	2.9042	3.9987	3.3678	1.0777	2.2098	3.8812	3.9037		2.8087	4.8091
H11	3.1741	2.3872	3.9987	2.9042	3.8812	2.2098	1.0777	3.3678	4.8091	2.8087		3.9037
H12	3.1741	2.3872	3.9987	2.9042	2.2098	3.8812	3.3678	1.0777	2.8087	4.8091	3.9037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.449	C1	C2	H7	85.630
C1	C2	H8	85.630	C1	C5	H8	94.370
C1	C5	H9	132.063	C1	C6	H7	94.370
C1	C6	H10	132.063	C2	C1	C3	121.449
C2	C1	C5	85.630	C2	C1	C6	85.630
C2	H7	C6	94.370	C2	H7	H11	132.063
C2	H8	C5	94.370	C2	H8	H12	132.063
C3	C1	C5	118.624	C3	C1	C6	118.624
C4	C2	H7	118.624	C4	C2	H8	118.624
C5	C1	C6	117.261	C5	H8	H12	133.494
C6	H7	H11	133.494	H7	C6	H10	133.494
H8	C5	H9	133.494

All results from a given calculation for C₆H₆ (Dewar Benzene)

using model chemistry: CBS-Q

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)