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	hartrees
Energy at 0K	-232.122973
Energy at 298.15K
HF Energy	-232.122973
Nuclear repulsion energy	209.691542

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	3237	3092	6.46	289.54	0.03	0.06
2	A₁	3141	3000	25.65	154.46	0.11	0.20
3	A₁	1660	1585	0.09	49.22	0.03	0.06
4	A₁	1200	1146	5.25	25.01	0.13	0.23
5	A₁	1051	1004	1.42	9.01	0.50	0.67
6	A₁	967	923	8.09	11.40	0.25	0.39
7	A₁	890	850	0.02	4.36	0.60	0.75
8	A₁	828	790	80.62	5.75	0.04	0.08
9	A₁	392	375	5.03	6.03	0.54	0.70
10	A₂	3203	3060	0.00	155.54	0.75	0.86
11	A₂	1311	1252	0.00	6.23	0.75	0.86
12	A₂	1215	1161	0.00	9.79	0.75	0.86
13	A₂	979	935	0.00	0.00	0.75	0.86
14	A₂	959	916	0.00	1.55	0.75	0.86
15	A₂	798	763	0.00	2.68	0.75	0.86
16	A₂	343	328	0.00	1.53	0.75	0.86
17	B₁	3234	3089	32.30	59.09	0.75	0.86
18	B₁	1632	1559	12.54	0.60	0.75	0.86
19	B₁	1223	1168	2.03	1.14	0.75	0.86
20	B₁	1111	1061	0.37	0.02	0.75	0.86
21	B₁	1015	969	0.14	6.78	0.75	0.86
22	B₁	733	701	47.39	1.72	0.75	0.86
23	B₂	3205	3061	21.84	41.52	0.75	0.86
24	B₂	3134	2993	14.24	117.18	0.75	0.86
25	B₂	1315	1256	39.98	0.01	0.75	0.86
26	B₂	1177	1125	6.78	0.31	0.75	0.86
27	B₂	994	949	1.71	1.76	0.75	0.86
28	B₂	946	903	8.03	0.10	0.75	0.86
29	B₂	850	812	12.95	0.68	0.75	0.86
30	B₂	497	474	5.55	3.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.522
C2	0.000	-0.782	0.522
H3	0.000	1.344	1.453
H4	0.000	-1.344	1.453
C5	-1.297	0.665	-0.264
C6	1.297	0.665	-0.264
C7	1.297	-0.665	-0.264
C8	-1.297	-0.665	-0.264
H9	-1.942	1.412	-0.707
H10	1.942	1.412	-0.707
H11	1.942	-1.412	-0.707
H12	-1.942	-1.412	-0.707

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5639	1.0874	2.3211	1.5215	1.5215	2.0967	2.0967	2.3831	2.3831	3.1773	3.1773
C2	1.5639		2.3211	1.0874	2.0967	2.0967	1.5215	1.5215	3.1773	3.1773	2.3831	2.3831
H3	1.0874	2.3211		2.6889	2.2567	2.2567	2.9446	2.9446	2.9055	2.9055	4.0043	4.0043
H4	2.3211	1.0874	2.6889		2.9446	2.9446	2.2567	2.2567	4.0043	4.0043	2.9055	2.9055
C5	1.5215	2.0967	2.2567	2.9446		2.5943	2.9157	1.3307	1.0812	3.3531	3.8731	2.2197
C6	1.5215	2.0967	2.2567	2.9446	2.5943		1.3307	2.9157	3.3531	1.0812	2.2197	3.8731
C7	2.0967	1.5215	2.9446	2.2567	2.9157	1.3307		2.5943	3.8731	2.2197	1.0812	3.3531
C8	2.0967	1.5215	2.9446	2.2567	1.3307	2.9157	2.5943		2.2197	3.8731	3.3531	1.0812
H9	2.3831	3.1773	2.9055	4.0043	1.0812	3.3531	3.8731	2.2197		3.8833	4.8015	2.8239
H10	2.3831	3.1773	2.9055	4.0043	3.3531	1.0812	2.2197	3.8731	3.8833		2.8239	4.8015
H11	3.1773	2.3831	4.0043	2.9055	3.8731	2.2197	1.0812	3.3531	4.8015	2.8239		3.8833
H12	3.1773	2.3831	4.0043	2.9055	2.2197	3.8731	3.3531	1.0812	2.8239	4.8015	3.8833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.150	C1	C2	H7	85.605
C1	C2	H8	85.605	C1	C5	H8	94.395
C1	C5	H9	131.847	C1	C6	H7	94.395
C1	C6	H10	131.847	C2	C1	C3	121.150
C2	C1	C5	85.605	C2	C1	C6	85.605
C2	H7	C6	94.395	C2	H7	H11	131.847
C2	H8	C5	94.395	C2	H8	H12	131.847
C3	C1	C5	118.825	C3	C1	C6	118.825
C4	C2	H7	118.825	C4	C2	H8	118.825
C5	C1	C6	116.974	C5	H8	H12	133.668
C6	H7	H11	133.668	H7	C6	H10	133.668
H8	C5	H9	133.668

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.047
2	C	0.047
3	H	0.059
4	H	0.059
5	C	-0.174
6	C	-0.174
7	C	-0.174
8	C	-0.174
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122

<r²>	117.895
(<r²>)^1/2	10.858

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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