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	hartrees
Energy at 0K	-231.693149
Energy at 298.15K
HF Energy	-230.641182
Nuclear repulsion energy	210.031288

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	3266	3100	6.62	288.64	0.03	0.07
2	A₁	3174	3013	19.50	147.18	0.11	0.20
3	A₁	1599	1518	0.15	21.13	0.02	0.04
4	A₁	1187	1127	4.49	23.67	0.13	0.22
5	A₁	1043	990	2.37	7.38	0.73	0.84
6	A₁	971	922	3.43	10.75	0.22	0.35
7	A₁	880	835	1.09	4.46	0.68	0.81
8	A₁	828	786	72.82	4.07	0.04	0.07
9	A₁	393	373	4.33	6.98	0.60	0.75
10	A₂	3224	3061	0.00	154.79	0.75	0.86
11	A₂	1304	1238	0.00	4.01	0.75	0.86
12	A₂	1204	1143	0.00	10.32	0.75	0.86
13	A₂	981	932	0.00	0.24	0.75	0.86
14	A₂	929	882	0.00	0.74	0.75	0.86
15	A₂	784	745	0.00	1.81	0.75	0.86
16	A₂	330	313	0.00	1.47	0.75	0.86
17	B₁	3263	3098	32.22	68.27	0.75	0.86
18	B₁	1575	1495	7.86	1.10	0.75	0.86
19	B₁	1217	1155	2.00	0.97	0.75	0.86
20	B₁	1118	1061	0.37	0.09	0.75	0.86
21	B₁	1027	975	0.02	6.25	0.75	0.86
22	B₁	730	693	46.90	2.76	0.75	0.86
23	B₂	3227	3064	17.96	40.86	0.75	0.86
24	B₂	3165	3005	8.92	111.48	0.75	0.86
25	B₂	1314	1248	34.09	0.01	0.75	0.86
26	B₂	1170	1111	7.05	0.44	0.75	0.86
27	B₂	958	910	4.52	0.26	0.75	0.86
28	B₂	928	881	7.81	0.32	0.75	0.86
29	B₂	845	802	8.65	0.65	0.75	0.86
30	B₂	485	460	4.49	3.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.526
C2	0.000	-0.784	0.526
H3	0.000	1.342	1.453
H4	0.000	-1.342	1.453
C5	-1.287	0.671	-0.265
C6	1.287	0.671	-0.265
C7	1.287	-0.671	-0.265
C8	-1.287	-0.671	-0.265
H9	-1.922	1.413	-0.715
H10	1.922	1.413	-0.715
H11	1.922	-1.413	-0.715
H12	-1.922	-1.413	-0.715

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5684	1.0824	2.3200	1.5143	1.5143	2.0968	2.0968	2.3728	2.3728	3.1723	3.1723
C2	1.5684		2.3200	1.0824	2.0968	2.0968	1.5143	1.5143	3.1723	3.1723	2.3728	2.3728
H3	1.0824	2.3200		2.6846	2.2489	2.2489	2.9424	2.9424	2.8985	2.8985	3.9986	3.9986
H4	2.3200	1.0824	2.6846		2.9424	2.9424	2.2489	2.2489	3.9986	3.9986	2.8985	2.8985
C5	1.5143	2.0968	2.2489	2.9424		2.5734	2.9019	1.3411	1.0763	3.3244	3.8526	2.2246
C6	1.5143	2.0968	2.2489	2.9424	2.5734		1.3411	2.9019	3.3244	1.0763	2.2246	3.8526
C7	2.0968	1.5143	2.9424	2.2489	2.9019	1.3411		2.5734	3.8526	2.2246	1.0763	3.3244
C8	2.0968	1.5143	2.9424	2.2489	1.3411	2.9019	2.5734		2.2246	3.8526	3.3244	1.0763
H9	2.3728	3.1723	2.8985	3.9986	1.0763	3.3244	3.8526	2.2246		3.8445	4.7716	2.8264
H10	2.3728	3.1723	2.8985	3.9986	3.3244	1.0763	2.2246	3.8526	3.8445		2.8264	4.7716
H11	3.1723	2.3728	3.9986	2.8985	3.8526	2.2246	1.0763	3.3244	4.7716	2.8264		3.8445
H12	3.1723	2.3728	3.9986	2.8985	2.2246	3.8526	3.3244	1.0763	2.8264	4.7716	3.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.036	C1	C2	H7	85.695
C1	C2	H8	85.695	C1	C5	H8	94.305
C1	C5	H9	131.943	C1	C6	H7	94.305
C1	C6	H10	131.943	C2	C1	C3	121.036
C2	C1	C5	85.695	C2	C1	C6	85.695
C2	H7	C6	94.305	C2	H7	H11	131.943
C2	H8	C5	94.305	C2	H8	H12	131.943
C3	C1	C5	119.072	C3	C1	C6	119.072
C4	C2	H7	119.072	C4	C2	H8	119.072
C5	C1	C6	116.356	C5	H8	H12	133.631
C6	H7	H11	133.631	H7	C6	H10	133.631
H8	C5	H9	133.631

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

using model chemistry: MP2=FULL/cc-pVTZ

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-pVTZ

States and conformations

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