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	hartrees
Energy at 0K	-232.013726
Energy at 298.15K
HF Energy	-232.013726
Nuclear repulsion energy	206.969316

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	3116	11.16	294.78	0.04	0.07
2	A₁	3020	3004	39.10	148.35	0.14	0.24
3	A₁	1571	1562	0.01	28.12	0.05	0.09
4	A₁	1139	1133	3.22	18.76	0.25	0.40
5	A₁	1002	996	3.57	16.54	0.75	0.86
6	A₁	905	900	5.13	12.68	0.21	0.35
7	A₁	837	833	0.34	6.51	0.75	0.86
8	A₁	794	790	51.39	6.35	0.09	0.16
9	A₁	380	378	2.39	12.36	0.63	0.77
10	A₂	3097	3080	0.00	186.54	0.75	0.86
11	A₂	1235	1228	0.00	3.95	0.75	0.86
12	A₂	1151	1144	0.00	14.80	0.75	0.86
13	A₂	916	911	0.00	0.78	0.75	0.86
14	A₂	884	879	0.00	0.09	0.75	0.86
15	A₂	768	764	0.00	3.51	0.75	0.86
16	A₂	331	329	0.00	2.29	0.75	0.86
17	B₁	3129	3112	56.50	64.74	0.75	0.86
18	B₁	1545	1537	12.57	2.08	0.75	0.86
19	B₁	1158	1151	2.46	4.98	0.75	0.86
20	B₁	1068	1063	0.07	0.91	0.75	0.86
21	B₁	960	954	0.53	8.30	0.75	0.86
22	B₁	705	701	32.65	4.71	0.75	0.86
23	B₂	3099	3082	36.45	48.28	0.75	0.86
24	B₂	3013	2996	20.65	122.18	0.75	0.86
25	B₂	1253	1247	31.70	0.09	0.75	0.86
26	B₂	1112	1106	1.78	0.87	0.75	0.86
27	B₂	926	921	7.57	0.01	0.75	0.86
28	B₂	896	891	1.51	0.24	0.75	0.86
29	B₂	796	792	6.80	2.74	0.75	0.86
30	B₂	474	471	5.47	6.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.795	0.525
C2	0.000	-0.795	0.525
H3	0.000	1.366	1.463
H4	0.000	-1.366	1.463
C5	-1.317	0.674	-0.266
C6	1.317	0.674	-0.266
C7	1.317	-0.674	-0.266
C8	-1.317	-0.674	-0.266
H9	-1.965	1.430	-0.711
H10	1.965	1.430	-0.711
H11	1.965	-1.430	-0.711
H12	-1.965	-1.430	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5900	1.0983	2.3562	1.5412	1.5412	2.1258	2.1258	2.4066	2.4066	3.2156	3.2156
C2	1.5900		2.3562	1.0983	2.1258	2.1258	1.5412	1.5412	3.2156	3.2156	2.4066	2.4066
H3	1.0983	2.3562		2.7330	2.2811	2.2811	2.9812	2.9812	2.9311	2.9311	4.0507	4.0507
H4	2.3562	1.0983	2.7330		2.9812	2.9812	2.2811	2.2811	4.0507	4.0507	2.9311	2.9311
C5	1.5412	2.1258	2.2811	2.9812		2.6347	2.9595	1.3481	1.0905	3.3974	3.9241	2.2462
C6	1.5412	2.1258	2.2811	2.9812	2.6347		1.3481	2.9595	3.3974	1.0905	2.2462	3.9241
C7	2.1258	1.5412	2.9812	2.2811	2.9595	1.3481		2.6347	3.9241	2.2462	1.0905	3.3974
C8	2.1258	1.5412	2.9812	2.2811	1.3481	2.9595	2.6347		2.2462	3.9241	3.3974	1.0905
H9	2.4066	3.2156	2.9311	4.0507	1.0905	3.3974	3.9241	2.2462		3.9297	4.8604	2.8603
H10	2.4066	3.2156	2.9311	4.0507	3.3974	1.0905	2.2462	3.9241	3.9297		2.8603	4.8604
H11	3.2156	2.4066	4.0507	2.9311	3.9241	2.2462	1.0905	3.3974	4.8604	2.8603		3.9297
H12	3.2156	2.4066	4.0507	2.9311	2.2462	3.9241	3.3974	1.0905	2.8603	4.8604	3.9297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.353	C1	C2	H7	85.498
C1	C2	H8	85.498	C1	C5	H8	94.502
C1	C5	H9	131.499	C1	C6	H7	94.502
C1	C6	H10	131.499	C2	C1	C3	121.353
C2	C1	C5	85.498	C2	C1	C6	85.498
C2	H7	C6	94.502	C2	H7	H11	131.499
C2	H8	C5	94.502	C2	H8	H12	131.499
C3	C1	C5	118.621	C3	C1	C6	118.621
C4	C2	H7	118.621	C4	C2	H8	118.621
C5	C1	C6	117.460	C5	H8	H12	133.895
C6	H7	H11	133.895	H7	C6	H10	133.895
H8	C5	H9	133.895

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.080
2	C	-0.080
3	H	0.063
4	H	0.063
5	C	-0.069
6	C	-0.069
7	C	-0.069
8	C	-0.069
9	H	0.077
10	H	0.077
11	H	0.077
12	H	0.077

<r²>	120.341
(<r²>)^1/2	10.970

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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