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	hartrees
Energy at 0K	-228.124197
Energy at 298.15K
HF Energy	-227.760578
Nuclear repulsion energy	205.329606

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	3547	3093	0.07	114.21	0.03	0.07
2	A₁	3469	3025	2.20	52.31	0.20	0.33
3	A₁	1685	1469	0.01	5.13	0.20	0.34
4	A₁	1308	1141	0.34	8.11	0.39	0.56
5	A₁	1146	999	0.64	15.49	0.62	0.77
6	A₁	1052	918	3.76	18.60	0.39	0.56
7	A₁	967	843	0.01	6.52	0.58	0.73
8	A₁	861	750	25.27	3.33	0.38	0.55
9	A₁	411	358	0.36	6.63	0.68	0.81
10	A₂	3509	3059	0.00	74.46	0.75	0.86
11	A₂	1453	1267	0.00	5.84	0.75	0.86
12	A₂	1319	1150	0.00	8.49	0.75	0.86
13	A₂	1064	928	0.00	0.13	0.75	0.86
14	A₂	987	860	0.00	0.23	0.75	0.86
15	A₂	859	749	0.00	5.64	0.75	0.86
16	A₂	358	312	0.00	1.40	0.75	0.86
17	B₁	3546	3091	0.61	22.79	0.75	0.86
18	B₁	1661	1448	2.79	0.48	0.75	0.86
19	B₁	1361	1186	4.71	2.16	0.75	0.86
20	B₁	1190	1038	5.00	0.83	0.75	0.86
21	B₁	1110	968	2.11	13.64	0.75	0.86
22	B₁	775	676	16.00	2.77	0.75	0.86
23	B₂	3509	3059	4.31	15.86	0.75	0.86
24	B₂	3459	3016	0.47	54.28	0.75	0.86
25	B₂	1436	1252	14.23	0.04	0.75	0.86
26	B₂	1278	1115	0.75	1.09	0.75	0.86
27	B₂	1034	901	7.49	0.47	0.75	0.86
28	B₂	1003	874	0.39	0.08	0.75	0.86
29	B₂	932	813	0.07	2.41	0.75	0.86
30	B₂	553	482	2.76	4.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.800	0.546
C2	0.000	-0.800	0.546
H3	0.000	1.393	1.481
H4	0.000	-1.393	1.481
C5	-1.317	0.681	-0.275
C6	1.317	0.681	-0.275
C7	1.317	-0.681	-0.275
C8	-1.317	-0.681	-0.275
H9	-1.966	1.442	-0.731
H10	1.966	1.442	-0.731
H11	1.966	-1.442	-0.731
H12	-1.966	-1.442	-0.731

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5994	1.1067	2.3834	1.5560	1.5560	2.1448	2.1448	2.4313	2.4313	3.2443	3.2443
C2	1.5994		2.3834	1.1067	2.1448	2.1448	1.5560	1.5560	3.2443	3.2443	2.4313	2.4313
H3	1.1067	2.3834		2.7860	2.3066	2.3066	3.0193	3.0193	2.9599	2.9599	4.0986	4.0986
H4	2.3834	1.1067	2.7860		3.0193	3.0193	2.3066	2.3066	4.0986	4.0986	2.9599	2.9599
C5	1.5560	2.1448	2.3066	3.0193		2.6331	2.9648	1.3626	1.1000	3.4006	3.9364	2.2674
C6	1.5560	2.1448	2.3066	3.0193	2.6331		1.3626	2.9648	3.4006	1.1000	2.2674	3.9364
C7	2.1448	1.5560	3.0193	2.3066	2.9648	1.3626		2.6331	3.9364	2.2674	1.1000	3.4006
C8	2.1448	1.5560	3.0193	2.3066	1.3626	2.9648	2.6331		2.2674	3.9364	3.4006	1.1000
H9	2.4313	3.2443	2.9599	4.0986	1.1000	3.4006	3.9364	2.2674		3.9323	4.8771	2.8850
H10	2.4313	3.2443	2.9599	4.0986	3.4006	1.1000	2.2674	3.9364	3.9323		2.8850	4.8771
H11	3.2443	2.4313	4.0986	2.9599	3.9364	2.2674	1.1000	3.4006	4.8771	2.8850		3.9323
H12	3.2443	2.4313	4.0986	2.9599	2.2674	3.9364	3.4006	1.1000	2.8850	4.8771	3.9323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.418	C1	C2	H7	85.636
C1	C2	H8	85.636	C1	C5	H8	94.364
C1	C5	H9	131.764	C1	C6	H7	94.364
C1	C6	H10	131.764	C2	C1	C3	122.418
C2	C1	C5	85.636	C2	C1	C6	85.636
C2	H7	C6	94.364	C2	H7	H11	131.764
C2	H8	C5	94.364	C2	H8	H12	131.764
C3	C1	C5	119.085	C3	C1	C6	119.085
C4	C2	H7	119.085	C4	C2	H8	119.085
C5	C1	C6	115.584	C5	H8	H12	133.787
C6	H7	H11	133.787	H7	C6	H10	133.787
H8	C5	H9	133.787

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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