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	hartrees
Energy at 0K	-231.875256
Energy at 298.15K
HF Energy	-231.605622
Nuclear repulsion energy	208.463423

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	3101	9.07	301.44	0.04	0.07
2	A₁	3146	2996	30.15	162.97	0.11	0.20
3	A₁	1619	1542	0.25	55.03	0.01	0.02
4	A₁	1188	1132	4.84	30.62	0.11	0.20
5	A₁	1050	1000	1.86	8.52	0.60	0.75
6	A₁	960	914	8.36	10.52	0.25	0.40
7	A₁	875	833	0.28	4.57	0.59	0.74
8	A₁	818	779	90.33	5.40	0.02	0.04
9	A₁	392	373	6.36	4.89	0.52	0.68
10	A₂	3223	3070	0.00	175.99	0.75	0.86
11	A₂	1308	1246	0.00	6.55	0.75	0.86
12	A₂	1221	1163	0.00	10.10	0.75	0.86
13	A₂	970	924	0.00	0.68	0.75	0.86
14	A₂	921	877	0.00	2.30	0.75	0.86
15	A₂	787	750	0.00	2.65	0.75	0.86
16	A₂	331	315	0.00	1.24	0.75	0.86
17	B₁	3253	3098	42.09	78.17	0.75	0.86
18	B₁	1592	1517	14.47	0.01	0.75	0.86
19	B₁	1229	1171	2.89	1.76	0.75	0.86
20	B₁	1116	1062	0.49	0.00	0.75	0.86
21	B₁	1017	969	0.17	7.01	0.75	0.86
22	B₁	723	689	53.07	1.44	0.75	0.86
23	B₂	3225	3071	26.72	50.01	0.75	0.86
24	B₂	3140	2990	17.36	125.22	0.75	0.86
25	B₂	1317	1254	36.60	0.02	0.75	0.86
26	B₂	1177	1121	7.76	0.25	0.75	0.86
27	B₂	954	909	5.41	1.64	0.75	0.86
28	B₂	931	887	5.63	1.02	0.75	0.86
29	B₂	839	799	10.02	0.29	0.75	0.86
30	B₂	488	465	4.85	3.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.522
C2	0.000	-0.788	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	-1.948	1.422	-0.710
H10	1.948	1.422	-0.710
H11	1.948	-1.422	-0.710
H12	-1.948	-1.422	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5752	1.0907	2.3336	1.5274	1.5274	2.1103	2.1103	2.3909	2.3909	3.1930	3.1930
C2	1.5752		2.3336	1.0907	2.1103	2.1103	1.5274	1.5274	3.1930	3.1930	2.3909	2.3909
H3	1.0907	2.3336		2.7021	2.2629	2.2629	2.9594	2.9594	2.9143	2.9143	4.0219	4.0219
H4	2.3336	1.0907	2.7021		2.9594	2.9594	2.2629	2.2629	4.0219	4.0219	2.9143	2.9143
C5	1.5274	2.1103	2.2629	2.9594		2.6086	2.9355	1.3462	1.0834	3.3673	3.8944	2.2364
C6	1.5274	2.1103	2.2629	2.9594	2.6086		1.3462	2.9355	3.3673	1.0834	2.2364	3.8944
C7	2.1103	1.5274	2.9594	2.2629	2.9355	1.3462		2.6086	3.8944	2.2364	1.0834	3.3673
C8	2.1103	1.5274	2.9594	2.2629	1.3462	2.9355	2.6086		2.2364	3.8944	3.3673	1.0834
H9	2.3909	3.1930	2.9143	4.0219	1.0834	3.3673	3.8944	2.2364		3.8966	4.8237	2.8433
H10	2.3909	3.1930	2.9143	4.0219	3.3673	1.0834	2.2364	3.8944	3.8966		2.8433	4.8237
H11	3.1930	2.3909	4.0219	2.9143	3.8944	2.2364	1.0834	3.3673	4.8237	2.8433		3.8966
H12	3.1930	2.3909	4.0219	2.9143	2.2364	3.8944	3.3673	1.0834	2.8433	4.8237	3.8966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.102	C1	C2	H7	85.700
C1	C2	H8	85.700	C1	C5	H8	94.300
C1	C5	H9	131.888	C1	C6	H7	94.300
C1	C6	H10	131.888	C2	C1	C3	121.102
C2	C1	C5	85.700	C2	C1	C6	85.700
C2	H7	C6	94.300	C2	H7	H11	131.888
C2	H8	C5	94.300	C2	H8	H12	131.888
C3	C1	C5	118.663	C3	C1	C6	118.663
C4	C2	H7	118.663	C4	C2	H8	118.663
C5	C1	C6	117.285	C5	H8	H12	133.702
C6	H7	H11	133.702	H7	C6	H10	133.702
H8	C5	H9	133.702

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.072
2	C	-0.072
3	H	0.146
4	H	0.146
5	C	-0.167
6	C	-0.167
7	C	-0.167
8	C	-0.167
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131

<r²>	119.547
(<r²>)^1/2	10.934

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

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

States and conformations

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