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	hartrees
Energy at 0K	-232.198779
Energy at 298.15K
HF Energy	-232.198779
Nuclear repulsion energy	209.029110

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	3202	3098	8.76	314.13	0.03	0.06
2	A₁	3097	2996	29.53	170.39	0.11	0.19
3	A₁	1623	1570	0.11	70.13	0.01	0.02
4	A₁	1175	1137	4.46	30.97	0.10	0.19
5	A₁	1035	1001	2.40	8.21	0.56	0.71
6	A₁	941	910	8.32	11.91	0.20	0.33
7	A₁	862	834	0.32	4.20	0.49	0.66
8	A₁	815	788	77.23	4.54	0.04	0.07
9	A₁	390	377	5.00	4.38	0.51	0.68
10	A₂	3169	3066	0.00	175.86	0.75	0.86
11	A₂	1286	1244	0.00	4.97	0.75	0.86
12	A₂	1204	1165	0.00	10.44	0.75	0.86
13	A₂	956	925	0.00	0.02	0.75	0.86
14	A₂	938	907	0.00	2.56	0.75	0.86
15	A₂	791	765	0.00	2.04	0.75	0.86
16	A₂	341	330	0.00	0.76	0.75	0.86
17	B₁	3199	3095	37.91	69.48	0.75	0.86
18	B₁	1597	1545	15.74	0.06	0.75	0.86
19	B₁	1203	1164	1.99	1.79	0.75	0.86
20	B₁	1099	1063	0.32	0.13	0.75	0.86
21	B₁	993	960	0.52	5.78	0.75	0.86
22	B₁	722	699	46.19	0.85	0.75	0.86
23	B₂	3171	3068	27.14	47.78	0.75	0.86
24	B₂	3091	2990	16.61	122.46	0.75	0.86
25	B₂	1301	1258	37.87	0.01	0.75	0.86
26	B₂	1163	1125	7.44	0.18	0.75	0.86
27	B₂	974	942	2.65	1.69	0.75	0.86
28	B₂	939	909	6.11	0.14	0.75	0.86
29	B₂	832	805	11.10	0.34	0.75	0.86
30	B₂	489	474	4.97	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.521
C2	0.000	-0.787	0.521
H3	0.000	1.351	1.452
H4	0.000	-1.351	1.452
C5	-1.303	0.667	-0.264
C6	1.303	0.667	-0.264
C7	1.303	-0.667	-0.264
C8	-1.303	-0.667	-0.264
H9	-1.950	1.413	-0.706
H10	1.950	1.413	-0.706
H11	1.950	-1.413	-0.706
H12	-1.950	-1.413	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5735	1.0880	2.3313	1.5265	1.5265	2.1046	2.1046	2.3873	2.3873	3.1853	3.1853
C2	1.5735		2.3313	1.0880	2.1046	2.1046	1.5265	1.5265	3.1853	3.1853	2.3873	2.3873
H3	1.0880	2.3313		2.7018	2.2606	2.2606	2.9521	2.9521	2.9085	2.9085	4.0118	4.0118
H4	2.3313	1.0880	2.7018		2.9521	2.9521	2.2606	2.2606	4.0118	4.0118	2.9085	2.9085
C5	1.5265	2.1046	2.2606	2.9521		2.6067	2.9282	1.3341	1.0813	3.3664	3.8863	2.2224
C6	1.5265	2.1046	2.2606	2.9521	2.6067		1.3341	2.9282	3.3664	1.0813	2.2224	3.8863
C7	2.1046	1.5265	2.9521	2.2606	2.9282	1.3341		2.6067	3.8863	2.2224	1.0813	3.3664
C8	2.1046	1.5265	2.9521	2.2606	1.3341	2.9282	2.6067		2.2224	3.8863	3.3664	1.0813
H9	2.3873	3.1853	2.9085	4.0118	1.0813	3.3664	3.8863	2.2224		3.8991	4.8156	2.8260
H10	2.3873	3.1853	2.9085	4.0118	3.3664	1.0813	2.2224	3.8863	3.8991		2.8260	4.8156
H11	3.1853	2.3873	4.0118	2.9085	3.8863	2.2224	1.0813	3.3664	4.8156	2.8260		3.8991
H12	3.1853	2.3873	4.0118	2.9085	2.2224	3.8863	3.3664	1.0813	2.8260	4.8156	3.8991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.234	C1	C2	H7	85.502
C1	C2	H8	85.502	C1	C5	H8	94.498
C1	C5	H9	131.789	C1	C6	H7	94.498
C1	C6	H10	131.789	C2	C1	C3	121.234
C2	C1	C5	85.502	C2	C1	C6	85.502
C2	H7	C6	94.498	C2	H7	H11	131.789
C2	H8	C5	94.498	C2	H8	H12	131.789
C3	C1	C5	118.731	C3	C1	C6	118.731
C4	C2	H7	118.731	C4	C2	H8	118.731
C5	C1	C6	117.260	C5	H8	H12	133.622
C6	H7	H11	133.622	H7	C6	H10	133.622
H8	C5	H9	133.622

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.020
2	C	0.020
3	H	0.314
4	H	0.314
5	C	-0.603
6	C	-0.603
7	C	-0.603
8	C	-0.603
9	H	0.437
10	H	0.437
11	H	0.437
12	H	0.437

<r²>	118.949
(<r²>)^1/2	10.906

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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