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	hartrees
Energy at 0K	-36.640169
Energy at 298.15K
HF Energy	-36.160108
Nuclear repulsion energy	102.327682

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	3218	3109	10.53	206.75	0.03	0.07
2	A₁	3124	3019	58.35	120.16	0.12	0.22
3	A₁	1513	1462	0.03	9.84	0.03	0.07
4	A₁	1142	1104	3.94	28.50	0.11	0.20
5	A₁	1035	1000	1.76	6.47	0.73	0.85
6	A₁	942	910	23.05	11.65	0.13	0.22
7	A₁	834	806	4.84	9.30	0.63	0.78
8	A₁	809	782	109.43	11.24	0.08	0.15
9	A₁	383	370	7.60	8.30	0.59	0.74
10	A₂	3166	3059	0.00	99.65	0.75	0.86
11	A₂	1269	1227	0.00	3.75	0.75	0.86
12	A₂	1205	1164	0.00	8.51	0.75	0.86
13	A₂	944	913	0.00	0.34	0.75	0.86
14	A₂	871	842	0.00	3.55	0.75	0.86
15	A₂	776	749	0.00	7.95	0.75	0.86
16	A₂	314	304	0.00	3.58	0.75	0.86
17	B₁	3214	3106	65.49	68.24	0.75	0.86
18	B₁	1487	1437	11.20	1.12	0.75	0.86
19	B₁	1214	1173	2.14	0.26	0.75	0.86
20	B₁	1092	1055	1.98	1.08	0.75	0.86
21	B₁	1006	972	0.87	7.02	0.75	0.86
22	B₁	738	713	71.10	0.91	0.75	0.86
23	B₂	3168	3061	38.95	22.24	0.75	0.86
24	B₂	3112	3007	18.31	92.68	0.75	0.86
25	B₂	1277	1234	29.30	0.04	0.75	0.86
26	B₂	1144	1106	8.17	0.32	0.75	0.86
27	B₂	930	899	7.93	1.50	0.75	0.86
28	B₂	892	862	0.59	5.78	0.75	0.86
29	B₂	813	786	12.27	0.08	0.75	0.86
30	B₂	476	460	3.62	6.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.818	0.541
C2	0.000	-0.818	0.541
H3	0.000	1.389	1.492
H4	0.000	-1.389	1.492
C5	-1.345	0.702	-0.273
C6	1.345	0.702	-0.273
C7	1.345	-0.702	-0.273
C8	-1.345	-0.702	-0.273
H9	-1.997	1.460	-0.729
H10	1.997	1.460	-0.729
H11	1.997	-1.460	-0.729
H12	-1.997	-1.460	-0.729

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6359	1.1087	2.4027	1.5765	1.5765	2.1864	2.1864	2.4519	2.4519	3.2846	3.2846
C2	1.6359		2.4027	1.1087	2.1864	2.1864	1.5765	1.5765	3.2846	3.2846	2.4519	2.4519
H3	1.1087	2.4027		2.7777	2.3228	2.3228	3.0484	3.0484	2.9870	2.9870	4.1271	4.1271
H4	2.4027	1.1087	2.7777		3.0484	3.0484	2.3228	2.3228	4.1271	4.1271	2.9870	2.9870
C5	1.5765	2.1864	2.3228	3.0484		2.6893	3.0333	1.4031	1.0990	3.4565	4.0055	2.3032
C6	1.5765	2.1864	2.3228	3.0484	2.6893		1.4031	3.0333	3.4565	1.0990	2.3032	4.0055
C7	2.1864	1.5765	3.0484	2.3228	3.0333	1.4031		2.6893	4.0055	2.3032	1.0990	3.4565
C8	2.1864	1.5765	3.0484	2.3228	1.4031	3.0333	2.6893		2.3032	4.0055	3.4565	1.0990
H9	2.4519	3.2846	2.9870	4.1271	1.0990	3.4565	4.0055	2.3032		3.9934	4.9470	2.9199
H10	2.4519	3.2846	2.9870	4.1271	3.4565	1.0990	2.3032	4.0055	3.9934		2.9199	4.9470
H11	3.2846	2.4519	4.1271	2.9870	4.0055	2.3032	1.0990	3.4565	4.9470	2.9199		3.9934
H12	3.2846	2.4519	4.1271	2.9870	2.3032	4.0055	3.4565	1.0990	2.9199	4.9470	3.9934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.992	C1	C2	H7	85.765
C1	C2	H8	85.765	C1	C5	H8	94.235
C1	C5	H9	132.011	C1	C6	H7	94.235
C1	C6	H10	132.011	C2	C1	C3	120.992
C2	C1	C5	85.765	C2	C1	C6	85.765
C2	H7	C6	94.235	C2	H7	H11	132.011
C2	H8	C5	94.235	C2	H8	H12	132.011
C3	C1	C5	118.750	C3	C1	C6	118.750
C4	C2	H7	118.750	C4	C2	H8	118.750
C5	C1	C6	117.070	C5	H8	H12	133.636
C6	H7	H11	133.636	H7	C6	H10	133.636
H8	C5	H9	133.636

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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