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	hartrees
Energy at 0K	-231.946984
Energy at 298.15K
HF Energy	-231.946984
Nuclear repulsion energy	208.434957

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	3295	3143	6.88	261.37	0.03	0.06
2	A₁	3181	3034	28.59	134.79	0.16	0.28
3	A₁	1657	1580	0.13	27.15	0.07	0.12
4	A₁	1199	1143	4.99	20.57	0.21	0.34
5	A₁	1064	1015	2.51	14.91	0.74	0.85
6	A₁	971	926	10.53	12.14	0.27	0.43
7	A₁	886	845	0.02	6.99	0.74	0.85
8	A₁	843	804	87.98	7.37	0.10	0.19
9	A₁	399	381	4.37	12.78	0.64	0.78
10	A₂	3254	3104	0.00	155.68	0.75	0.86
11	A₂	1315	1254	0.00	4.01	0.75	0.86
12	A₂	1237	1180	0.00	14.55	0.75	0.86
13	A₂	982	937	0.00	0.07	0.75	0.86
14	A₂	965	921	0.00	0.34	0.75	0.86
15	A₂	801	764	0.00	4.55	0.75	0.86
16	A₂	342	326	0.00	3.13	0.75	0.86
17	B₁	3291	3139	44.12	53.54	0.75	0.86
18	B₁	1629	1554	6.79	2.62	0.75	0.86
19	B₁	1234	1177	0.10	3.67	0.75	0.86
20	B₁	1126	1074	0.41	0.01	0.75	0.86
21	B₁	1032	984	0.08	9.44	0.75	0.86
22	B₁	759	724	55.59	4.77	0.75	0.86
23	B₂	3256	3105	21.76	40.30	0.75	0.86
24	B₂	3171	3025	13.73	119.47	0.75	0.86
25	B₂	1327	1265	34.04	0.00	0.75	0.86
26	B₂	1190	1135	11.06	0.80	0.75	0.86
27	B₂	998	952	2.81	0.83	0.75	0.86
28	B₂	953	908	7.13	0.18	0.75	0.86
29	B₂	855	816	10.33	2.34	0.75	0.86
30	B₂	500	477	5.89	7.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.527
C2	0.000	-0.791	0.527
H3	0.000	1.359	1.455
H4	0.000	-1.359	1.455
C5	-1.303	0.671	-0.267
C6	1.303	0.671	-0.267
C7	1.303	-0.671	-0.267
C8	-1.303	-0.671	-0.267
H9	-1.944	1.421	-0.708
H10	1.944	1.421	-0.708
H11	1.944	-1.421	-0.708
H12	-1.944	-1.421	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5817	1.0881	2.3415	1.5301	1.5301	2.1131	2.1131	2.3879	2.3879	3.1931	3.1931
C2	1.5817		2.3415	1.0881	2.1131	2.1131	1.5301	1.5301	3.1931	3.1931	2.3879	2.3879
H3	1.0881	2.3415		2.7177	2.2659	2.2659	2.9637	2.9637	2.9092	2.9092	4.0231	4.0231
H4	2.3415	1.0881	2.7177		2.9637	2.9637	2.2659	2.2659	4.0231	4.0231	2.9092	2.9092
C5	1.5301	2.1131	2.2659	2.9637		2.6055	2.9312	1.3429	1.0806	3.3613	3.8876	2.2323
C6	1.5301	2.1131	2.2659	2.9637	2.6055		1.3429	2.9312	3.3613	1.0806	2.2323	3.8876
C7	2.1131	1.5301	2.9637	2.2659	2.9312	1.3429		2.6055	3.8876	2.2323	1.0806	3.3613
C8	2.1131	1.5301	2.9637	2.2659	1.3429	2.9312	2.6055		2.2323	3.8876	3.3613	1.0806
H9	2.3879	3.1931	2.9092	4.0231	1.0806	3.3613	3.8876	2.2323		3.8880	4.8156	2.8413
H10	2.3879	3.1931	2.9092	4.0231	3.3613	1.0806	2.2323	3.8876	3.8880		2.8413	4.8156
H11	3.1931	2.3879	4.0231	2.9092	3.8876	2.2323	1.0806	3.3613	4.8156	2.8413		3.8880
H12	3.1931	2.3879	4.0231	2.9092	2.2323	3.8876	3.3613	1.0806	2.8413	4.8156	3.8880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.464	C1	C2	H7	85.523
C1	C2	H8	85.523	C1	C5	H8	94.477
C1	C5	H9	131.542	C1	C6	H7	94.477
C1	C6	H10	131.542	C2	C1	C3	121.464
C2	C1	C5	85.523	C2	C1	C6	85.523
C2	H7	C6	94.477	C2	H7	H11	131.542
C2	H8	C5	94.477	C2	H8	H12	131.542
C3	C1	C5	118.890	C3	C1	C6	118.890
C4	C2	H7	118.890	C4	C2	H8	118.890
C5	C1	C6	116.732	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: B1B95/6-31G

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	-0.291
2	C	-0.291
3	H	0.173
4	H	0.173
5	C	-0.098
6	C	-0.098
7	C	-0.098
8	C	-0.098
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

<r²>	118.661
(<r²>)^1/2	10.893

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

using model chemistry: B1B95/6-31G

States and conformations

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