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	hartrees
Energy at 0K	-37.382241
Energy at 298.15K
HF Energy	-37.382241
Nuclear repulsion energy	104.742966

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	3181	3084	14.36	324.61	0.04	0.07
2	A₁	3082	2988	54.76	168.48	0.14	0.24
3	A₁	1596	1547	0.10	37.29	0.05	0.09
4	A₁	1170	1135	5.10	27.74	0.14	0.25
5	A₁	1028	997	1.91	13.68	0.70	0.82
6	A₁	934	906	10.65	10.68	0.26	0.41
7	A₁	859	832	0.08	6.32	0.72	0.83
8	A₁	799	775	86.04	7.22	0.06	0.12
9	A₁	383	371	5.46	10.96	0.60	0.75
10	A₂	3148	3052	0.00	202.86	0.75	0.86
11	A₂	1278	1239	0.00	8.19	0.75	0.86
12	A₂	1193	1156	0.00	11.30	0.75	0.86
13	A₂	938	909	0.00	0.54	0.75	0.86
14	A₂	912	884	0.00	1.48	0.75	0.86
15	A₂	783	759	0.00	2.60	0.75	0.86
16	A₂	332	322	0.00	2.45	0.75	0.86
17	B₁	3178	3081	64.34	78.05	0.75	0.86
18	B₁	1568	1520	15.19	1.55	0.75	0.86
19	B₁	1203	1167	4.30	1.93	0.75	0.86
20	B₁	1087	1053	0.22	0.00	0.75	0.86
21	B₁	983	953	0.82	8.90	0.75	0.86
22	B₁	709	687	51.25	4.07	0.75	0.86
23	B₂	3150	3053	49.15	53.12	0.75	0.86
24	B₂	3074	2980	26.13	143.10	0.75	0.86
25	B₂	1285	1246	37.91	0.01	0.75	0.86
26	B₂	1149	1113	4.28	0.73	0.75	0.86
27	B₂	943	914	7.08	0.34	0.75	0.86
28	B₂	926	898	2.53	0.93	0.75	0.86
29	B₂	820	795	10.22	1.26	0.75	0.86
30	B₂	483	468	5.59	5.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.793	0.529
C2	0.000	-0.793	0.529
H3	0.000	1.364	1.465
H4	0.000	-1.364	1.465
C5	-1.316	0.675	-0.268
C6	1.316	0.675	-0.268
C7	1.316	-0.675	-0.268
C8	-1.316	-0.675	-0.268
H9	-1.968	1.426	-0.714
H10	1.968	1.426	-0.714
H11	1.968	-1.426	-0.714
H12	-1.968	-1.426	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5868	1.0960	2.3516	1.5433	1.5433	2.1269	2.1269	2.4123	2.4123	3.2161	3.2161
C2	1.5868		2.3516	1.0960	2.1269	2.1269	1.5433	1.5433	3.2161	3.2161	2.4123	2.4123
H3	1.0960	2.3516		2.7279	2.2825	2.2825	2.9819	2.9819	2.9370	2.9370	4.0502	4.0502
H4	2.3516	1.0960	2.7279		2.9819	2.9819	2.2825	2.2825	4.0502	4.0502	2.9370	2.9370
C5	1.5433	2.1269	2.2825	2.9819		2.6329	2.9588	1.3498	1.0898	3.3986	3.9242	2.2442
C6	1.5433	2.1269	2.2825	2.9819	2.6329		1.3498	2.9588	3.3986	1.0898	2.2442	3.9242
C7	2.1269	1.5433	2.9819	2.2825	2.9588	1.3498		2.6329	3.9242	2.2442	1.0898	3.3986
C8	2.1269	1.5433	2.9819	2.2825	1.3498	2.9588	2.6329		2.2442	3.9242	3.3986	1.0898
H9	2.4123	3.2161	2.9370	4.0502	1.0898	3.3986	3.9242	2.2442		3.9360	4.8603	2.8514
H10	2.4123	3.2161	2.9370	4.0502	3.3986	1.0898	2.2442	3.9242	3.9360		2.8514	4.8603
H11	3.2161	2.4123	4.0502	2.9370	3.9242	2.2442	1.0898	3.3986	4.8603	2.8514		3.9360
H12	3.2161	2.4123	4.0502	2.9370	2.2442	3.9242	3.3986	1.0898	2.8514	4.8603	3.9360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.371	C1	C2	H7	85.598
C1	C2	H8	85.598	C1	C5	H8	94.402
C1	C5	H9	131.965	C1	C6	H7	94.402
C1	C6	H10	131.965	C2	C1	C3	121.371
C2	C1	C5	85.598	C2	C1	C6	85.598
C2	H7	C6	94.402	C2	H7	H11	131.965
C2	H8	C5	94.402	C2	H8	H12	131.965
C3	C1	C5	118.734	C3	C1	C6	118.734
C4	C2	H7	118.734	C4	C2	H8	118.734
C5	C1	C6	117.078	C5	H8	H12	133.542
C6	H7	H11	133.542	H7	C6	H10	133.542
H8	C5	H9	133.542

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

using model chemistry: B3LYP/CEP-121G*

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	-0.134
2	C	-0.134
3	H	0.186
4	H	0.186
5	C	-0.221
6	C	-0.221
7	C	-0.221
8	C	-0.221
9	H	0.195
10	H	0.195
11	H	0.195
12	H	0.195

<r²>	98.901
(<r²>)^1/2	9.945

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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