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	hartrees
Energy at 0K	-231.856433
Energy at 298.15K
HF Energy	-231.856433
Nuclear repulsion energy	207.905226

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	3130	3097	12.29	317.61	0.04	0.07
2	A₁	3029	2997	41.83	170.85	0.14	0.25
3	A₁	1585	1569	0.08	32.71	0.04	0.08
4	A₁	1144	1132	5.39	19.80	0.17	0.29
5	A₁	998	988	2.50	11.82	0.73	0.85
6	A₁	925	915	2.73	8.77	0.27	0.43
7	A₁	856	847	0.12	5.37	0.69	0.82
8	A₁	783	775	80.41	4.98	0.11	0.20
9	A₁	377	373	5.35	11.80	0.62	0.77
10	A₂	3095	3063	0.00	203.70	0.75	0.86
11	A₂	1244	1231	0.00	6.89	0.75	0.86
12	A₂	1158	1146	0.00	12.07	0.75	0.86
13	A₂	934	925	0.00	0.71	0.75	0.86
14	A₂	878	869	0.00	0.46	0.75	0.86
15	A₂	766	758	0.00	2.14	0.75	0.86
16	A₂	330	326	0.00	2.13	0.75	0.86
17	B₁	3126	3094	61.31	79.66	0.75	0.86
18	B₁	1559	1542	10.90	2.14	0.75	0.86
19	B₁	1162	1150	0.64	3.59	0.75	0.86
20	B₁	1068	1057	0.30	0.00	0.75	0.86
21	B₁	977	967	0.00	6.91	0.75	0.86
22	B₁	687	680	50.01	4.90	0.75	0.86
23	B₂	3096	3064	44.87	52.97	0.75	0.86
24	B₂	3022	2990	18.28	139.36	0.75	0.86
25	B₂	1255	1242	38.81	0.03	0.75	0.86
26	B₂	1117	1106	5.50	0.64	0.75	0.86
27	B₂	919	909	5.37	0.21	0.75	0.86
28	B₂	900	891	5.31	0.92	0.75	0.86
29	B₂	803	795	12.48	1.31	0.75	0.86
30	B₂	470	465	4.88	5.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.789	0.522
C2	0.000	-0.789	0.522
H3	0.000	1.351	1.468
H4	0.000	-1.351	1.468
C5	-1.308	0.673	-0.265
C6	1.308	0.673	-0.265
C7	1.308	-0.673	-0.265
C8	-1.308	-0.673	-0.265
H9	-1.956	1.430	-0.715
H10	1.956	1.430	-0.715
H11	1.956	-1.430	-0.715
H12	-1.956	-1.430	-0.715

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5780	1.1002	2.3396	1.5306	1.5306	2.1136	2.1136	2.4016	2.4016	3.2064	3.2064
C2	1.5780		2.3396	1.1002	2.1136	2.1136	1.5306	1.5306	3.2064	3.2064	2.4016	2.4016
H3	1.1002	2.3396		2.7018	2.2742	2.2742	2.9681	2.9681	2.9322	2.9322	4.0404	4.0404
H4	2.3396	1.1002	2.7018		2.9681	2.9681	2.2742	2.2742	4.0404	4.0404	2.9322	2.9322
C5	1.5306	2.1136	2.2742	2.9681		2.6152	2.9414	1.3464	1.0936	3.3805	3.9087	2.2465
C6	1.5306	2.1136	2.2742	2.9681	2.6152		1.3464	2.9414	3.3805	1.0936	2.2465	3.9087
C7	2.1136	1.5306	2.9681	2.2742	2.9414	1.3464		2.6152	3.9087	2.2465	1.0936	3.3805
C8	2.1136	1.5306	2.9681	2.2742	1.3464	2.9414	2.6152		2.2465	3.9087	3.3805	1.0936
H9	2.4016	3.2064	2.9322	4.0404	1.0936	3.3805	3.9087	2.2465		3.9123	4.8463	2.8601
H10	2.4016	3.2064	2.9322	4.0404	3.3805	1.0936	2.2465	3.9087	3.9123		2.8601	4.8463
H11	3.2064	2.4016	4.0404	2.9322	3.9087	2.2465	1.0936	3.3805	4.8463	2.8601		3.9123
H12	3.2064	2.4016	4.0404	2.9322	2.2465	3.9087	3.3805	1.0936	2.8601	4.8463	3.9123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.712	C1	C2	H7	85.660
C1	C2	H8	85.660	C1	C5	H8	94.340
C1	C5	H9	131.750	C1	C6	H7	94.340
C1	C6	H10	131.750	C2	C1	C3	120.712
C2	C1	C5	85.660	C2	C1	C6	85.660
C2	H7	C6	94.340	C2	H7	H11	131.750
C2	H8	C5	94.340	C2	H8	H12	131.750
C3	C1	C5	118.732	C3	C1	C6	118.732
C4	C2	H7	118.732	C4	C2	H8	118.732
C5	C1	C6	117.372	C5	H8	H12	133.794
C6	H7	H11	133.794	H7	C6	H10	133.794
H8	C5	H9	133.794

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.268
2	C	-0.268
3	H	0.210
4	H	0.210
5	C	-0.148
6	C	-0.148
7	C	-0.148
8	C	-0.148
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176

<r²>	119.646
(<r²>)^1/2	10.938

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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