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	hartrees
Energy at 0K	-231.884429
Energy at 298.15K
HF Energy	-231.605665
Nuclear repulsion energy	208.538129

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	3256	3097	9.05	300.98	0.04	0.07
2	A₁	3147	2993	29.99	162.81	0.11	0.20
3	A₁	1619	1540	0.25	54.97	0.01	0.02
4	A₁	1189	1131	4.90	30.57	0.11	0.20
5	A₁	1050	999	1.87	8.50	0.60	0.75
6	A₁	960	913	8.32	10.48	0.25	0.40
7	A₁	875	832	0.28	4.56	0.59	0.74
8	A₁	818	778	90.29	5.39	0.02	0.04
9	A₁	392	373	6.33	4.87	0.52	0.68
10	A₂	3224	3066	0.00	175.54	0.75	0.86
11	A₂	1308	1244	0.00	6.53	0.75	0.86
12	A₂	1221	1161	0.00	10.11	0.75	0.86
13	A₂	970	923	0.00	0.65	0.75	0.86
14	A₂	923	878	0.00	2.31	0.75	0.86
15	A₂	788	749	0.00	2.64	0.75	0.86
16	A₂	332	315	0.00	1.23	0.75	0.86
17	B₁	3254	3094	41.90	78.01	0.75	0.86
18	B₁	1593	1515	14.43	0.01	0.75	0.86
19	B₁	1230	1169	2.84	1.76	0.75	0.86
20	B₁	1116	1061	0.50	0.00	0.75	0.86
21	B₁	1018	968	0.17	6.99	0.75	0.86
22	B₁	724	689	53.13	1.44	0.75	0.86
23	B₂	3226	3068	26.62	49.91	0.75	0.86
24	B₂	3141	2987	17.26	125.03	0.75	0.86
25	B₂	1318	1253	36.60	0.02	0.75	0.86
26	B₂	1178	1120	7.80	0.25	0.75	0.86
27	B₂	956	909	5.20	1.69	0.75	0.86
28	B₂	932	887	5.86	0.96	0.75	0.86
29	B₂	840	798	10.07	0.30	0.75	0.86
30	B₂	489	465	4.86	3.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.522
C2	0.000	-0.787	0.522
H3	0.000	1.351	1.456
H4	0.000	-1.351	1.456
C5	-1.304	0.673	-0.264
C6	1.304	0.673	-0.264
C7	1.304	-0.673	-0.264
C8	-1.304	-0.673	-0.264
H9	-1.947	1.421	-0.710
H10	1.947	1.421	-0.710
H11	1.947	-1.421	-0.710
H12	-1.947	-1.421	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5746	1.0904	2.3328	1.5269	1.5269	2.1096	2.1096	2.3902	2.3902	3.1920	3.1920
C2	1.5746		2.3328	1.0904	2.1096	2.1096	1.5269	1.5269	3.1920	3.1920	2.3902	2.3902
H3	1.0904	2.3328		2.7011	2.2623	2.2623	2.9585	2.9585	2.9136	2.9136	4.0208	4.0208
H4	2.3328	1.0904	2.7011		2.9585	2.9585	2.2623	2.2623	4.0208	4.0208	2.9136	2.9136
C5	1.5269	2.1096	2.2623	2.9585		2.6072	2.9341	1.3458	1.0831	3.3657	3.8927	2.2357
C6	1.5269	2.1096	2.2623	2.9585	2.6072		1.3458	2.9341	3.3657	1.0831	2.2357	3.8927
C7	2.1096	1.5269	2.9585	2.2623	2.9341	1.3458		2.6072	3.8927	2.2357	1.0831	3.3657
C8	2.1096	1.5269	2.9585	2.2623	1.3458	2.9341	2.6072		2.2357	3.8927	3.3657	1.0831
H9	2.3902	3.1920	2.9136	4.0208	1.0831	3.3657	3.8927	2.2357		3.8949	4.8218	2.8424
H10	2.3902	3.1920	2.9136	4.0208	3.3657	1.0831	2.2357	3.8927	3.8949		2.8424	4.8218
H11	3.1920	2.3902	4.0208	2.9136	3.8927	2.2357	1.0831	3.3657	4.8218	2.8424		3.8949
H12	3.1920	2.3902	4.0208	2.9136	2.2357	3.8927	3.3657	1.0831	2.8424	4.8218	3.8949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.102	C1	C2	H7	85.702
C1	C2	H8	85.702	C1	C5	H8	94.298
C1	C5	H9	131.893	C1	C6	H7	94.298
C1	C6	H10	131.893	C2	C1	C3	121.102
C2	C1	C5	85.702	C2	C1	C6	85.702
C2	H7	C6	94.298	C2	H7	H11	131.893
C2	H8	C5	94.298	C2	H8	H12	131.893
C3	C1	C5	118.676	C3	C1	C6	118.676
C4	C2	H7	118.676	C4	C2	H8	118.676
C5	C1	C6	117.252	C5	H8	H12	133.701
C6	H7	H11	133.701	H7	C6	H10	133.701
H8	C5	H9	133.701

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

using model chemistry: B2PLYP=FULL/6-31+G**

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

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