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	hartrees
Energy at 0K	-232.026475
Energy at 298.15K
HF Energy	-232.026475
Nuclear repulsion energy	206.309303

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	3125	3119	11.27	360.20	0.03	0.07
2	A₁	3021	3015	35.53	190.97	0.11	0.20
3	A₁	1559	1556	0.06	71.99	0.01	0.02
4	A₁	1124	1122	3.96	32.93	0.10	0.19
5	A₁	989	988	2.24	8.39	0.66	0.80
6	A₁	899	898	4.84	12.15	0.20	0.33
7	A₁	819	818	0.62	4.54	0.50	0.66
8	A₁	769	767	78.65	3.87	0.02	0.04
9	A₁	372	371	5.27	5.58	0.53	0.69
10	A₂	3091	3085	0.00	208.97	0.75	0.86
11	A₂	1230	1227	0.00	5.89	0.75	0.86
12	A₂	1162	1160	0.00	10.58	0.75	0.86
13	A₂	910	908	0.00	1.82	0.75	0.86
14	A₂	855	853	0.00	1.76	0.75	0.86
15	A₂	760	758	0.00	1.87	0.75	0.86
16	A₂	327	326	0.00	0.83	0.75	0.86
17	B₁	3122	3116	49.51	84.13	0.75	0.86
18	B₁	1533	1530	17.67	0.21	0.75	0.86
19	B₁	1153	1151	1.37	2.79	0.75	0.86
20	B₁	1058	1056	0.26	0.29	0.75	0.86
21	B₁	955	953	0.57	5.94	0.75	0.86
22	B₁	676	675	46.62	1.01	0.75	0.86
23	B₂	3093	3087	34.90	56.10	0.75	0.86
24	B₂	3016	3010	18.95	138.75	0.75	0.86
25	B₂	1245	1243	36.58	0.01	0.75	0.86
26	B₂	1109	1107	7.05	0.12	0.75	0.86
27	B₂	910	908	7.72	0.12	0.75	0.86
28	B₂	882	880	0.53	1.49	0.75	0.86
29	B₂	787	786	10.93	0.14	0.75	0.86
30	B₂	467	467	4.10	2.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.798	0.526
C2	0.000	-0.798	0.526
H3	0.000	1.370	1.470
H4	0.000	-1.370	1.470
C5	-1.319	0.678	-0.266
C6	1.319	0.678	-0.266
C7	1.319	-0.678	-0.266
C8	-1.319	-0.678	-0.266
H9	-1.974	1.435	-0.716
H10	1.974	1.435	-0.716
H11	1.974	-1.435	-0.716
H12	-1.974	-1.435	-0.716

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5964	1.1035	2.3648	1.5435	1.5435	2.1321	2.1321	2.4175	2.4175	3.2287	3.2287
C2	1.5964		2.3648	1.1035	2.1321	2.1321	1.5435	1.5435	3.2287	3.2287	2.4175	2.4175
H3	1.1035	2.3648		2.7403	2.2879	2.2879	2.9913	2.9913	2.9461	2.9461	4.0672	4.0672
H4	2.3648	1.1035	2.7403		2.9913	2.9913	2.2879	2.2879	4.0672	4.0672	2.9461	2.9461
C5	1.5435	2.1321	2.2879	2.9913		2.6379	2.9657	1.3552	1.0973	3.4083	3.9376	2.2566
C6	1.5435	2.1321	2.2879	2.9913	2.6379		1.3552	2.9657	3.4083	1.0973	2.2566	3.9376
C7	2.1321	1.5435	2.9913	2.2879	2.9657	1.3552		2.6379	3.9376	2.2566	1.0973	3.4083
C8	2.1321	1.5435	2.9913	2.2879	1.3552	2.9657	2.6379		2.2566	3.9376	3.4083	1.0973
H9	2.4175	3.2287	2.9461	4.0672	1.0973	3.4083	3.9376	2.2566		3.9474	4.8799	2.8690
H10	2.4175	3.2287	2.9461	4.0672	3.4083	1.0973	2.2566	3.9376	3.9474		2.8690	4.8799
H11	3.2287	2.4175	4.0672	2.9461	3.9376	2.2566	1.0973	3.4083	4.8799	2.8690		3.9474
H12	3.2287	2.4175	4.0672	2.9461	2.2566	3.9376	3.4083	1.0973	2.8690	4.8799	3.9474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.219	C1	C2	H7	85.519
C1	C2	H8	85.519	C1	C5	H8	94.481
C1	C5	H9	131.803	C1	C6	H7	94.481
C1	C6	H10	131.803	C2	C1	C3	121.219
C2	C1	C5	85.519	C2	C1	C6	85.519
C2	H7	C6	94.481	C2	H7	H11	131.803
C2	H8	C5	94.481	C2	H8	H12	131.803
C3	C1	C5	118.664	C3	C1	C6	118.664
C4	C2	H7	118.664	C4	C2	H8	118.664
C5	C1	C6	117.409	C5	H8	H12	133.614
C6	H7	H11	133.614	H7	C6	H10	133.614
H8	C5	H9	133.614

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.217
2	C	1.217
3	H	-0.756
4	H	-0.756
5	C	0.358
6	C	0.358
7	C	0.358
8	C	0.358
9	H	-0.589
10	H	-0.589
11	H	-0.589
12	H	-0.589

<r²>	121.814
(<r²>)^1/2	11.037

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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