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	hartrees
Energy at 0K	-231.753420
Energy at 298.15K
HF Energy	-231.753420
Nuclear repulsion energy	206.359796

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	3193	3149	8.63	286.62	0.03	0.06
2	A₁	3079	3036	32.72	144.82	0.16	0.28
3	A₁	1584	1562	0.10	26.44	0.05	0.10
4	A₁	1147	1131	4.77	20.44	0.24	0.38
5	A₁	1016	1002	3.79	16.74	0.75	0.86
6	A₁	926	913	6.22	10.97	0.26	0.41
7	A₁	844	833	0.60	6.87	0.75	0.86
8	A₁	804	793	81.35	6.77	0.09	0.17
9	A₁	386	381	4.39	14.54	0.64	0.78
10	A₂	3152	3109	0.00	174.51	0.75	0.86
11	A₂	1257	1239	0.00	3.15	0.75	0.86
12	A₂	1185	1168	0.00	16.86	0.75	0.86
13	A₂	936	923	0.00	0.62	0.75	0.86
14	A₂	909	897	0.00	0.20	0.75	0.86
15	A₂	773	763	0.00	4.08	0.75	0.86
16	A₂	334	330	0.00	3.02	0.75	0.86
17	B₁	3188	3144	54.07	60.65	0.75	0.86
18	B₁	1557	1536	8.15	3.05	0.75	0.86
19	B₁	1179	1163	0.03	6.22	0.75	0.86
20	B₁	1083	1068	0.26	0.44	0.75	0.86
21	B₁	989	975	0.07	8.13	0.75	0.86
22	B₁	720	710	52.87	5.62	0.75	0.86
23	B₂	3154	3110	27.84	44.18	0.75	0.86
24	B₂	3070	3027	15.09	126.50	0.75	0.86
25	B₂	1273	1255	33.10	0.01	0.75	0.86
26	B₂	1135	1120	9.40	0.88	0.75	0.86
27	B₂	941	928	4.73	0.33	0.75	0.86
28	B₂	917	905	4.67	0.41	0.75	0.86
29	B₂	814	803	9.70	2.55	0.75	0.86
30	B₂	479	473	5.38	7.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.801	0.529
C2	0.000	-0.801	0.529
H3	0.000	1.372	1.468
H4	0.000	-1.372	1.468
C5	-1.317	0.679	-0.268
C6	1.317	0.679	-0.268
C7	1.317	-0.679	-0.268
C8	-1.317	-0.679	-0.268
H9	-1.964	1.436	-0.714
H10	1.964	1.436	-0.714
H11	1.964	-1.436	-0.714
H12	-1.964	-1.436	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6011	1.0995	2.3669	1.5436	1.5436	2.1344	2.1344	2.4093	2.4093	3.2253	3.2253
C2	1.6011		2.3669	1.0995	2.1344	2.1344	1.5436	1.5436	3.2253	3.2253	2.4093	2.4093
H3	1.0995	2.3669		2.7437	2.2863	2.2863	2.9918	2.9918	2.9364	2.9364	4.0622	4.0622
H4	2.3669	1.0995	2.7437		2.9918	2.9918	2.2863	2.2863	4.0622	4.0622	2.9364	2.9364
C5	1.5436	2.1344	2.2863	2.9918		2.6336	2.9628	1.3572	1.0916	3.3964	3.9286	2.2559
C6	1.5436	2.1344	2.2863	2.9918	2.6336		1.3572	2.9628	3.3964	1.0916	2.2559	3.9286
C7	2.1344	1.5436	2.9918	2.2863	2.9628	1.3572		2.6336	3.9286	2.2559	1.0916	3.3964
C8	2.1344	1.5436	2.9918	2.2863	1.3572	2.9628	2.6336		2.2559	3.9286	3.3964	1.0916
H9	2.4093	3.2253	2.9364	4.0622	1.0916	3.3964	3.9286	2.2559		3.9278	4.8657	2.8718
H10	2.4093	3.2253	2.9364	4.0622	3.3964	1.0916	2.2559	3.9286	3.9278		2.8718	4.8657
H11	3.2253	2.4093	4.0622	2.9364	3.9286	2.2559	1.0916	3.3964	4.8657	2.8718		3.9278
H12	3.2253	2.4093	4.0622	2.9364	2.2559	3.9286	3.3964	1.0916	2.8718	4.8657	3.9278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.305	C1	C2	H7	85.469
C1	C2	H8	85.469	C1	C5	H8	94.531
C1	C5	H9	131.440	C1	C6	H7	94.531
C1	C6	H10	131.440	C2	C1	C3	121.305
C2	C1	C5	85.469	C2	C1	C6	85.469
C2	H7	C6	94.531	C2	H7	H11	131.440
C2	H8	C5	94.531	C2	H8	H12	131.440
C3	C1	C5	118.799	C3	C1	C6	118.799
C4	C2	H7	118.799	C4	C2	H8	118.799
C5	C1	C6	117.094	C5	H8	H12	133.930
C6	H7	H11	133.930	H7	C6	H10	133.930
H8	C5	H9	133.930

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

using model chemistry: PBEPBE/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	-0.265
2	C	-0.265
3	H	0.157
4	H	0.157
5	C	-0.083
6	C	-0.083
7	C	-0.083
8	C	-0.083
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

<r²>	120.742
(<r²>)^1/2	10.988

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

using model chemistry: PBEPBE/6-31G

States and conformations

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