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	hartrees
Energy at 0K	-231.998356
Energy at 298.15K
HF Energy	-231.998356
Nuclear repulsion energy	206.716723

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	3133	3107	12.44	302.42	0.04	0.07
2	A₁	3022	2998	46.59	154.08	0.15	0.26
3	A₁	1585	1572	0.01	25.43	0.05	0.09
4	A₁	1144	1135	3.33	18.42	0.27	0.42
5	A₁	1008	999	3.32	19.12	0.75	0.86
6	A₁	909	901	4.85	11.45	0.25	0.40
7	A₁	841	834	0.24	6.70	0.75	0.86
8	A₁	786	780	56.48	6.39	0.14	0.25
9	A₁	380	377	2.86	15.04	0.64	0.78
10	A₂	3099	3074	0.00	193.60	0.75	0.86
11	A₂	1252	1242	0.00	5.11	0.75	0.86
12	A₂	1175	1165	0.00	15.44	0.75	0.86
13	A₂	921	913	0.00	0.86	0.75	0.86
14	A₂	884	877	0.00	0.05	0.75	0.86
15	A₂	767	761	0.00	3.67	0.75	0.86
16	A₂	330	327	0.00	2.82	0.75	0.86
17	B₁	3129	3103	68.93	66.90	0.75	0.86
18	B₁	1559	1547	12.38	2.54	0.75	0.86
19	B₁	1179	1170	2.13	6.34	0.75	0.86
20	B₁	1073	1064	0.07	0.76	0.75	0.86
21	B₁	964	956	0.41	8.88	0.75	0.86
22	B₁	696	691	34.65	6.25	0.75	0.86
23	B₂	3101	3075	44.50	49.90	0.75	0.86
24	B₂	3015	2991	22.57	128.53	0.75	0.86
25	B₂	1267	1257	30.37	0.05	0.75	0.86
26	B₂	1129	1120	3.30	1.00	0.75	0.86
27	B₂	924	917	7.68	0.03	0.75	0.86
28	B₂	900	892	1.93	0.43	0.75	0.86
29	B₂	799	792	6.68	3.05	0.75	0.86
30	B₂	474	470	5.52	7.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.795	0.523
C2	0.000	-0.795	0.523
H3	0.000	1.363	1.467
H4	0.000	-1.363	1.467
C5	-1.320	0.675	-0.265
C6	1.320	0.675	-0.265
C7	1.320	-0.675	-0.265
C8	-1.320	-0.675	-0.265
H9	-1.971	1.432	-0.713
H10	1.971	1.432	-0.713
H11	1.971	-1.432	-0.713
H12	-1.971	-1.432	-0.713

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5892	1.1015	2.3549	1.5418	1.5418	2.1269	2.1269	2.4122	2.4122	3.2204	3.2204
C2	1.5892		2.3549	1.1015	2.1269	2.1269	1.5418	1.5418	3.2204	3.2204	2.4122	2.4122
H3	1.1015	2.3549		2.7262	2.2833	2.2833	2.9825	2.9825	2.9393	2.9393	4.0556	4.0556
H4	2.3549	1.1015	2.7262		2.9825	2.9825	2.2833	2.2833	4.0556	4.0556	2.9393	2.9393
C5	1.5418	2.1269	2.2833	2.9825		2.6396	2.9651	1.3507	1.0942	3.4062	3.9333	2.2509
C6	1.5418	2.1269	2.2833	2.9825	2.6396		1.3507	2.9651	3.4062	1.0942	2.2509	3.9333
C7	2.1269	1.5418	2.9825	2.2833	2.9651	1.3507		2.6396	3.9333	2.2509	1.0942	3.4062
C8	2.1269	1.5418	2.9825	2.2833	1.3507	2.9651	2.6396		2.2509	3.9333	3.4062	1.0942
H9	2.4122	3.2204	2.9393	4.0556	1.0942	3.4062	3.9333	2.2509		3.9418	4.8727	2.8644
H10	2.4122	3.2204	2.9393	4.0556	3.4062	1.0942	2.2509	3.9333	3.9418		2.8644	4.8727
H11	3.2204	2.4122	4.0556	2.9393	3.9333	2.2509	1.0942	3.4062	4.8727	2.8644		3.9418
H12	3.2204	2.4122	4.0556	2.9393	2.2509	3.9333	3.4062	1.0942	2.8644	4.8727	3.9418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.070	C1	C2	H7	85.564
C1	C2	H8	85.564	C1	C5	H8	94.436
C1	C5	H9	131.687	C1	C6	H7	94.436
C1	C6	H10	131.687	C2	C1	C3	121.070
C2	C1	C5	85.564	C2	C1	C6	85.564
C2	H7	C6	94.436	C2	H7	H11	131.687
C2	H8	C5	94.436	C2	H8	H12	131.687
C3	C1	C5	118.539	C3	C1	C6	118.539
C4	C2	H7	118.539	C4	C2	H8	118.539
C5	C1	C6	117.738	C5	H8	H12	133.763
C6	H7	H11	133.763	H7	C6	H10	133.763
H8	C5	H9	133.763

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

using model chemistry: BLYP/6-31G*

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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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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Number	Element	Mulliken
1	C	-0.159
2	C	-0.159
3	H	0.119
4	H	0.119
5	C	-0.078
6	C	-0.078
7	C	-0.078
8	C	-0.078
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

<r²>	120.628
(<r²>)^1/2	10.983

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

using model chemistry: BLYP/6-31G*

States and conformations

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