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	hartrees
Energy at 0K	-231.392640
Energy at 298.15K
HF Energy	-230.581433
Nuclear repulsion energy	207.536461

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	3260	3098	6.53	298.69	0.03	0.06
2	A₁	3165	3008	25.11	149.20	0.14	0.24
3	A₁	1593	1514	0.13	14.94	0.03	0.05
4	A₁	1174	1116	4.44	18.96	0.16	0.28
5	A₁	1026	975	2.09	11.07	0.73	0.84
6	A₁	966	918	3.22	12.32	0.27	0.43
7	A₁	870	826	0.54	6.17	0.70	0.82
8	A₁	813	773	68.90	4.70	0.15	0.27
9	A₁	389	369	3.82	11.56	0.65	0.79
10	A₂	3226	3066	0.00	168.43	0.75	0.86
11	A₂	1299	1234	0.00	5.88	0.75	0.86
12	A₂	1185	1126	0.00	10.56	0.75	0.86
13	A₂	970	922	0.00	0.07	0.75	0.86
14	A₂	909	864	0.00	0.05	0.75	0.86
15	A₂	776	738	0.00	2.62	0.75	0.86
16	A₂	319	303	0.00	2.23	0.75	0.86
17	B₁	3257	3096	35.82	66.92	0.75	0.86
18	B₁	1568	1490	6.20	1.91	0.75	0.86
19	B₁	1214	1154	2.50	1.51	0.75	0.86
20	B₁	1102	1047	0.17	0.45	0.75	0.86
21	B₁	1015	964	0.02	8.81	0.75	0.86
22	B₁	715	680	42.19	4.58	0.75	0.86
23	B₂	3227	3067	19.16	44.87	0.75	0.86
24	B₂	3158	3001	11.18	117.48	0.75	0.86
25	B₂	1297	1233	33.55	0.02	0.75	0.86
26	B₂	1146	1089	4.94	0.83	0.75	0.86
27	B₂	941	894	6.40	0.06	0.75	0.86
28	B₂	909	864	6.40	0.42	0.75	0.86
29	B₂	831	790	7.29	1.69	0.75	0.86
30	B₂	481	457	4.72	6.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.529
C2	0.000	-0.791	0.529
H3	0.000	1.357	1.473
H4	0.000	-1.357	1.473
C5	-1.302	0.680	-0.267
C6	1.302	0.680	-0.267
C7	1.302	-0.680	-0.267
C8	-1.302	-0.680	-0.267
H9	-1.949	1.434	-0.725
H10	1.949	1.434	-0.725
H11	1.949	-1.434	-0.725
H12	-1.949	-1.434	-0.725

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5829	1.1002	2.3464	1.5300	1.5300	2.1195	2.1195	2.4055	2.4055	3.2132	3.2132
C2	1.5829		2.3464	1.1002	2.1195	2.1195	1.5300	1.5300	3.2132	3.2132	2.4055	2.4055
H3	1.1002	2.3464		2.7133	2.2761	2.2761	2.9780	2.9780	2.9393	2.9393	4.0520	4.0520
H4	2.3464	1.1002	2.7133		2.9780	2.9780	2.2761	2.2761	4.0520	4.0520	2.9393	2.9393
C5	1.5300	2.1195	2.2761	2.9780		2.6034	2.9369	1.3592	1.0945	3.3686	3.9044	2.2572
C6	1.5300	2.1195	2.2761	2.9780	2.6034		1.3592	2.9369	3.3686	1.0945	2.2572	3.9044
C7	2.1195	1.5300	2.9780	2.2761	2.9369	1.3592		2.6034	3.9044	2.2572	1.0945	3.3686
C8	2.1195	1.5300	2.9780	2.2761	1.3592	2.9369	2.6034		2.2572	3.9044	3.3686	1.0945
H9	2.4055	3.2132	2.9393	4.0520	1.0945	3.3686	3.9044	2.2572		3.8985	4.8392	2.8670
H10	2.4055	3.2132	2.9393	4.0520	3.3686	1.0945	2.2572	3.9044	3.8985		2.8670	4.8392
H11	3.2132	2.4055	4.0520	2.9393	3.9044	2.2572	1.0945	3.3686	4.8392	2.8670		3.8985
H12	3.2132	2.4055	4.0520	2.9393	2.2572	3.9044	3.3686	1.0945	2.8670	4.8392	3.8985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.912	C1	C2	H7	85.808
C1	C2	H8	85.808	C1	C5	H8	94.192
C1	C5	H9	132.148	C1	C6	H7	94.192
C1	C6	H10	132.148	C2	C1	C3	120.912
C2	C1	C5	85.808	C2	C1	C6	85.808
C2	H7	C6	94.192	C2	H7	H11	132.148
C2	H8	C5	94.192	C2	H8	H12	132.148
C3	C1	C5	118.946	C3	C1	C6	118.946
C4	C2	H7	118.946	C4	C2	H8	118.946
C5	C1	C6	116.601	C5	H8	H12	133.534
C6	H7	H11	133.534	H7	C6	H10	133.534
H8	C5	H9	133.534

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

using model chemistry: MP2=FULL/cc-pVDZ

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: MP2=FULL/cc-pVDZ

States and conformations

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