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	hartrees
Energy at 0K	-232.039123
Energy at 298.15K
HF Energy	-232.039123
Nuclear repulsion energy	209.071797

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	3258	3091	8.03	261.39	0.03	0.06
2	A₁	3152	2990	35.24	141.01	0.15	0.26
3	A₁	1682	1595	0.10	27.83	0.07	0.14
4	A₁	1213	1150	4.80	17.27	0.21	0.35
5	A₁	1062	1007	1.52	14.99	0.69	0.82
6	A₁	974	924	7.44	12.69	0.30	0.46
7	A₁	901	855	0.00	6.95	0.71	0.83
8	A₁	828	786	73.28	6.35	0.17	0.28
9	A₁	396	375	4.18	12.16	0.64	0.78
10	A₂	3224	3058	0.00	161.35	0.75	0.86
11	A₂	1328	1259	0.00	7.23	0.75	0.86
12	A₂	1230	1167	0.00	11.28	0.75	0.86
13	A₂	984	934	0.00	0.15	0.75	0.86
14	A₂	950	901	0.00	0.11	0.75	0.86
15	A₂	797	756	0.00	3.66	0.75	0.86
16	A₂	340	323	0.00	2.95	0.75	0.86
17	B₁	3255	3088	47.98	56.72	0.75	0.86
18	B₁	1654	1569	8.33	2.04	0.75	0.86
19	B₁	1246	1182	1.92	2.69	0.75	0.86
20	B₁	1122	1064	0.05	0.03	0.75	0.86
21	B₁	1026	973	0.11	9.91	0.75	0.86
22	B₁	733	696	42.19	4.89	0.75	0.86
23	B₂	3225	3059	30.37	42.77	0.75	0.86
24	B₂	3144	2982	18.58	119.33	0.75	0.86
25	B₂	1326	1257	36.79	0.01	0.75	0.86
26	B₂	1189	1128	5.55	0.86	0.75	0.86
27	B₂	983	932	2.49	0.77	0.75	0.86
28	B₂	944	896	8.84	0.28	0.75	0.86
29	B₂	854	810	9.82	2.24	0.75	0.86
30	B₂	499	473	6.50	6.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.522
C2	0.000	-0.783	0.522
H3	0.000	1.345	1.458
H4	0.000	-1.345	1.458
C5	-1.302	0.668	-0.264
C6	1.302	0.668	-0.264
C7	1.302	-0.668	-0.264
C8	-1.302	-0.668	-0.264
H9	-1.947	1.419	-0.708
H10	1.947	1.419	-0.708
H11	1.947	-1.419	-0.708
H12	-1.947	-1.419	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5652	1.0924	2.3244	1.5251	1.5251	2.1017	2.1017	2.3895	2.3895	3.1864	3.1864
C2	1.5652		2.3244	1.0924	2.1017	2.1017	1.5251	1.5251	3.1864	3.1864	2.3895	2.3895
H3	1.0924	2.3244		2.6894	2.2628	2.2628	2.9518	2.9518	2.9140	2.9140	4.0157	4.0157
H4	2.3244	1.0924	2.6894		2.9518	2.9518	2.2628	2.2628	4.0157	4.0157	2.9140	2.9140
C5	1.5251	2.1017	2.2628	2.9518		2.6042	2.9269	1.3360	1.0853	3.3644	3.8874	2.2295
C6	1.5251	2.1017	2.2628	2.9518	2.6042		1.3360	2.9269	3.3644	1.0853	2.2295	3.8874
C7	2.1017	1.5251	2.9518	2.2628	2.9269	1.3360		2.6042	3.8874	2.2295	1.0853	3.3644
C8	2.1017	1.5251	2.9518	2.2628	1.3360	2.9269	2.6042		2.2295	3.8874	3.3644	1.0853
H9	2.3895	3.1864	2.9140	4.0157	1.0853	3.3644	3.8874	2.2295		3.8942	4.8191	2.8388
H10	2.3895	3.1864	2.9140	4.0157	3.3644	1.0853	2.2295	3.8874	3.8942		2.8388	4.8191
H11	3.1864	2.3895	4.0157	2.9140	3.8874	2.2295	1.0853	3.3644	4.8191	2.8388		3.8942
H12	3.1864	2.3895	4.0157	2.9140	2.2295	3.8874	3.3644	1.0853	2.8388	4.8191	3.8942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.966	C1	C2	H7	85.691
C1	C2	H8	85.691	C1	C5	H8	94.309
C1	C5	H9	131.778	C1	C6	H7	94.309
C1	C6	H10	131.778	C2	C1	C3	120.966
C2	C1	C5	85.691	C2	C1	C6	85.691
C2	H7	C6	94.309	C2	H7	H11	131.778
C2	H8	C5	94.309	C2	H8	H12	131.778
C3	C1	C5	118.715	C3	C1	C6	118.715
C4	C2	H7	118.715	C4	C2	H8	118.715
C5	C1	C6	117.245	C5	H8	H12	133.813
C6	H7	H11	133.813	H7	C6	H10	133.813
H8	C5	H9	133.813

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

using model chemistry: wB97X-D/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	-0.226
2	C	-0.226
3	H	0.172
4	H	0.172
5	C	-0.133
6	C	-0.133
7	C	-0.133
8	C	-0.133
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160

<r²>	118.049
(<r²>)^1/2	10.865

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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