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	hartrees
Energy at 0K	-232.150253
Energy at 298.15K
HF Energy	-232.150253
Nuclear repulsion energy	208.587719

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	3222	3089	10.67	308.49	0.03	0.07
2	A₁	3109	2981	43.45	157.34	0.15	0.26
3	A₁	1642	1574	0.03	27.76	0.06	0.11
4	A₁	1193	1144	3.97	18.68	0.23	0.37
5	A₁	1048	1005	2.48	16.60	0.73	0.85
6	A₁	955	916	7.27	12.13	0.26	0.41
7	A₁	888	852	0.35	7.22	0.72	0.84
8	A₁	823	789	67.24	6.42	0.13	0.24
9	A₁	389	372	3.17	13.66	0.64	0.78
10	A₂	3186	3055	0.00	191.21	0.75	0.86
11	A₂	1303	1249	0.00	5.93	0.75	0.86
12	A₂	1206	1157	0.00	14.23	0.75	0.86
13	A₂	967	927	0.00	0.46	0.75	0.86
14	A₂	930	892	0.00	0.09	0.75	0.86
15	A₂	784	752	0.00	3.39	0.75	0.86
16	A₂	331	318	0.00	2.88	0.75	0.86
17	B₁	3218	3085	61.18	65.77	0.75	0.86
18	B₁	1614	1547	12.26	2.55	0.75	0.86
19	B₁	1216	1166	2.38	4.12	0.75	0.86
20	B₁	1112	1066	0.04	0.09	0.75	0.86
21	B₁	1010	968	0.24	9.68	0.75	0.86
22	B₁	729	699	40.28	5.75	0.75	0.86
23	B₂	3188	3056	40.55	48.89	0.75	0.86
24	B₂	3101	2973	21.88	133.36	0.75	0.86
25	B₂	1312	1258	33.62	0.03	0.75	0.86
26	B₂	1171	1122	4.37	0.85	0.75	0.86
27	B₂	963	923	4.50	0.28	0.75	0.86
28	B₂	924	886	6.77	0.54	0.75	0.86
29	B₂	838	804	7.37	2.44	0.75	0.86
30	B₂	488	468	6.02	7.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.522
C2	0.000	-0.784	0.522
H3	0.000	1.348	1.459
H4	0.000	-1.348	1.459
C5	-1.305	0.671	-0.265
C6	1.305	0.671	-0.265
C7	1.305	-0.671	-0.265
C8	-1.305	-0.671	-0.265
H9	-1.949	1.424	-0.710
H10	1.949	1.424	-0.710
H11	1.949	-1.424	-0.710
H12	-1.949	-1.424	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5687	1.0932	2.3291	1.5281	1.5281	2.1072	2.1072	2.3925	2.3925	3.1923	3.1923
C2	1.5687		2.3291	1.0932	2.1072	2.1072	1.5281	1.5281	3.1923	3.1923	2.3925	2.3925
H3	1.0932	2.3291		2.6962	2.2655	2.2655	2.9581	2.9581	2.9166	2.9166	4.0228	4.0228
H4	2.3291	1.0932	2.6962		2.9581	2.9581	2.2655	2.2655	4.0228	4.0228	2.9166	2.9166
C5	1.5281	2.1072	2.2655	2.9581		2.6099	2.9346	1.3419	1.0858	3.3691	3.8951	2.2360
C6	1.5281	2.1072	2.2655	2.9581	2.6099		1.3419	2.9346	3.3691	1.0858	2.2360	3.8951
C7	2.1072	1.5281	2.9581	2.2655	2.9346	1.3419		2.6099	3.8951	2.2360	1.0858	3.3691
C8	2.1072	1.5281	2.9581	2.2655	1.3419	2.9346	2.6099		2.2360	3.8951	3.3691	1.0858
H9	2.3925	3.1923	2.9166	4.0228	1.0858	3.3691	3.8951	2.2360		3.8976	4.8267	2.8471
H10	2.3925	3.1923	2.9166	4.0228	3.3691	1.0858	2.2360	3.8951	3.8976		2.8471	4.8267
H11	3.1923	2.3925	4.0228	2.9166	3.8951	2.2360	1.0858	3.3691	4.8267	2.8471		3.8976
H12	3.1923	2.3925	4.0228	2.9166	2.2360	3.8951	3.3691	1.0858	2.8471	4.8267	3.8976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.045	C1	C2	H7	85.744
C1	C2	H8	85.744	C1	C5	H8	94.256
C1	C5	H9	131.759	C1	C6	H7	94.256
C1	C6	H10	131.759	C2	C1	C3	121.045
C2	C1	C5	85.744	C2	C1	C6	85.744
C2	H7	C6	94.256	C2	H7	H11	131.759
C2	H8	C5	94.256	C2	H8	H12	131.759
C3	C1	C5	118.654	C3	C1	C6	118.654
C4	C2	H7	118.654	C4	C2	H8	118.654
C5	C1	C6	117.290	C5	H8	H12	133.878
C6	H7	H11	133.878	H7	C6	H10	133.878
H8	C5	H9	133.878

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

using model chemistry: TPSSh/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	-0.180
2	C	-0.180
3	H	0.127
4	H	0.127
5	C	-0.081
6	C	-0.081
7	C	-0.081
8	C	-0.081
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108

<r²>	118.560
(<r²>)^1/2	10.889

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

using model chemistry: TPSSh/6-31G**

States and conformations

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