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	hartrees
Energy at 0K	-231.421543
Energy at 298.15K
HF Energy	-230.580776
Nuclear repulsion energy	208.960269

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	3296	3095	8.36	297.39	0.03	0.06
2	A₁	3191	2997	24.09	152.72	0.11	0.20
3	A₁	1609	1511	0.29	37.00	0.01	0.02
4	A₁	1195	1122	4.49	29.75	0.10	0.18
5	A₁	1059	994	1.69	6.39	0.65	0.79
6	A₁	980	920	6.35	9.85	0.25	0.40
7	A₁	887	833	1.03	4.53	0.58	0.74
8	A₁	824	774	92.07	4.85	0.01	0.02
9	A₁	393	369	6.41	4.28	0.53	0.70
10	A₂	3263	3065	0.00	157.79	0.75	0.86
11	A₂	1323	1243	0.00	6.08	0.75	0.86
12	A₂	1230	1155	0.00	8.92	0.75	0.86
13	A₂	992	931	0.00	0.61	0.75	0.86
14	A₂	905	850	0.00	1.69	0.75	0.86
15	A₂	779	731	0.00	2.05	0.75	0.86
16	A₂	318	299	0.00	1.05	0.75	0.86
17	B₁	3294	3093	39.43	72.26	0.75	0.86
18	B₁	1583	1487	11.20	0.01	0.75	0.86
19	B₁	1244	1168	2.88	1.50	0.75	0.86
20	B₁	1131	1062	0.48	0.05	0.75	0.86
21	B₁	1041	977	0.01	6.36	0.75	0.86
22	B₁	728	684	56.58	1.52	0.75	0.86
23	B₂	3264	3066	22.05	47.03	0.75	0.86
24	B₂	3184	2991	12.77	111.98	0.75	0.86
25	B₂	1330	1249	34.16	0.03	0.75	0.86
26	B₂	1184	1112	8.18	0.22	0.75	0.86
27	B₂	943	885	7.99	0.56	0.75	0.86
28	B₂	917	862	6.98	1.11	0.75	0.86
29	B₂	841	790	6.96	0.08	0.75	0.86
30	B₂	482	452	4.27	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.523
C2	0.000	-0.786	0.523
H3	0.000	1.344	1.458
H4	0.000	-1.344	1.458
C5	-1.296	0.675	-0.264
C6	1.296	0.675	-0.264
C7	1.296	-0.675	-0.264
C8	-1.296	-0.675	-0.264
H9	-1.934	1.422	-0.717
H10	1.934	1.422	-0.717
H11	1.934	-1.422	-0.717
H12	-1.934	-1.422	-0.717

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5729	1.0884	2.3268	1.5205	1.5205	2.1063	2.1063	2.3835	2.3835	3.1867	3.1867
C2	1.5729		2.3268	1.0884	2.1063	2.1063	1.5205	1.5205	3.1867	3.1867	2.3835	2.3835
H3	1.0884	2.3268		2.6888	2.2566	2.2566	2.9536	2.9536	2.9110	2.9110	4.0152	4.0152
H4	2.3268	1.0884	2.6888		2.9536	2.9536	2.2566	2.2566	4.0152	4.0152	2.9110	2.9110
C5	1.5205	2.1063	2.2566	2.9536		2.5922	2.9229	1.3506	1.0814	3.3459	3.8777	2.2385
C6	1.5205	2.1063	2.2566	2.9536	2.5922		1.3506	2.9229	3.3459	1.0814	2.2385	3.8777
C7	2.1063	1.5205	2.9536	2.2566	2.9229	1.3506		2.5922	3.8777	2.2385	1.0814	3.3459
C8	2.1063	1.5205	2.9536	2.2566	1.3506	2.9229	2.5922		2.2385	3.8777	3.3459	1.0814
H9	2.3835	3.1867	2.9110	4.0152	1.0814	3.3459	3.8777	2.2385		3.8676	4.8009	2.8444
H10	2.3835	3.1867	2.9110	4.0152	3.3459	1.0814	2.2385	3.8777	3.8676		2.8444	4.8009
H11	3.1867	2.3835	4.0152	2.9110	3.8777	2.2385	1.0814	3.3459	4.8009	2.8444		3.8676
H12	3.1867	2.3835	4.0152	2.9110	2.2385	3.8777	3.3459	1.0814	2.8444	4.8009	3.8676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.838	C1	C2	H7	85.806
C1	C2	H8	85.806	C1	C5	H8	94.194
C1	C5	H9	131.981	C1	C6	H7	94.194
C1	C6	H10	131.981	C2	C1	C3	120.838
C2	C1	C5	85.806	C2	C1	C6	85.806
C2	H7	C6	94.194	C2	H7	H11	131.981
C2	H8	C5	94.194	C2	H8	H12	131.981
C3	C1	C5	118.819	C3	C1	C6	118.819
C4	C2	H7	118.819	C4	C2	H8	118.819
C5	C1	C6	116.946	C5	H8	H12	133.684
C6	H7	H11	133.684	H7	C6	H10	133.684
H8	C5	H9	133.684

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

using model chemistry: MP2=FULL/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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