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	hartrees
Energy at 0K	-232.196590
Energy at 298.15K
HF Energy	-232.196590
Nuclear repulsion energy	208.735053

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	3200	3200	10.85	313.35	0.04	0.07
2	A₁	3095	3095	42.64	170.22	0.14	0.24
3	A₁	1623	1623	0.03	34.63	0.05	0.10
4	A₁	1182	1182	4.90	21.34	0.17	0.29
5	A₁	1038	1038	2.35	11.22	0.70	0.82
6	A₁	949	949	7.99	10.48	0.25	0.40
7	A₁	880	880	0.27	5.45	0.70	0.82
8	A₁	820	820	78.10	5.62	0.07	0.13
9	A₁	387	387	4.30	10.76	0.61	0.76
10	A₂	3165	3165	0.00	198.37	0.75	0.86
11	A₂	1288	1288	0.00	5.86	0.75	0.86
12	A₂	1194	1194	0.00	12.31	0.75	0.86
13	A₂	959	959	0.00	0.32	0.75	0.86
14	A₂	934	934	0.00	0.94	0.75	0.86
15	A₂	786	786	0.00	2.72	0.75	0.86
16	A₂	333	333	0.00	2.16	0.75	0.86
17	B₁	3197	3197	53.76	77.88	0.75	0.86
18	B₁	1595	1595	12.60	1.95	0.75	0.86
19	B₁	1200	1200	1.94	2.38	0.75	0.86
20	B₁	1101	1101	0.16	0.02	0.75	0.86
21	B₁	1000	1000	0.23	7.61	0.75	0.86
22	B₁	725	725	48.48	4.32	0.75	0.86
23	B₂	3166	3166	38.90	51.62	0.75	0.86
24	B₂	3087	3087	19.39	139.98	0.75	0.86
25	B₂	1299	1299	37.94	0.03	0.75	0.86
26	B₂	1160	1160	5.68	0.61	0.75	0.86
27	B₂	966	966	3.78	0.70	0.75	0.86
28	B₂	927	927	6.83	0.47	0.75	0.86
29	B₂	835	835	10.47	1.39	0.75	0.86
30	B₂	487	487	5.41	5.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.525
C2	0.000	-0.785	0.525
H3	0.000	1.350	1.459
H4	0.000	-1.350	1.459
C5	-1.303	0.670	-0.265
C6	1.303	0.670	-0.265
C7	1.303	-0.670	-0.265
C8	-1.303	-0.670	-0.265
H9	-1.946	1.421	-0.711
H10	1.946	1.421	-0.711
H11	1.946	-1.421	-0.711
H12	-1.946	-1.421	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5705	1.0915	2.3309	1.5279	1.5279	2.1067	2.1067	2.3913	2.3913	3.1907	3.1907
C2	1.5705		2.3309	1.0915	2.1067	2.1067	1.5279	1.5279	3.1907	3.1907	2.3913	2.3913
H3	1.0915	2.3309		2.7009	2.2655	2.2655	2.9580	2.9580	2.9154	2.9154	4.0216	4.0216
H4	2.3309	1.0915	2.7009		2.9580	2.9580	2.2655	2.2655	4.0216	4.0216	2.9154	2.9154
C5	1.5279	2.1067	2.2655	2.9580		2.6053	2.9294	1.3394	1.0847	3.3642	3.8889	2.2321
C6	1.5279	2.1067	2.2655	2.9580	2.6053		1.3394	2.9294	3.3642	1.0847	2.2321	3.8889
C7	2.1067	1.5279	2.9580	2.2655	2.9294	1.3394		2.6053	3.8889	2.2321	1.0847	3.3642
C8	2.1067	1.5279	2.9580	2.2655	1.3394	2.9294	2.6053		2.2321	3.8889	3.3642	1.0847
H9	2.3913	3.1907	2.9154	4.0216	1.0847	3.3642	3.8889	2.2321		3.8924	4.8191	2.8413
H10	2.3913	3.1907	2.9154	4.0216	3.3642	1.0847	2.2321	3.8889	3.8924		2.8413	4.8191
H11	3.1907	2.3913	4.0216	2.9154	3.8889	2.2321	1.0847	3.3642	4.8191	2.8413		3.8924
H12	3.1907	2.3913	4.0216	2.9154	2.2321	3.8889	3.3642	1.0847	2.8413	4.8191	3.8924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.184	C1	C2	H7	85.663
C1	C2	H8	85.663	C1	C5	H8	94.337
C1	C5	H9	131.751	C1	C6	H7	94.337
C1	C6	H10	131.751	C2	C1	C3	121.184
C2	C1	C5	85.663	C2	C1	C6	85.663
C2	H7	C6	94.337	C2	H7	H11	131.751
C2	H8	C5	94.337	C2	H8	H12	131.751
C3	C1	C5	118.788	C3	C1	C6	118.788
C4	C2	H7	118.788	C4	C2	H8	118.788
C5	C1	C6	116.982	C5	H8	H12	133.811
C6	H7	H11	133.811	H7	C6	H10	133.811
H8	C5	H9	133.811

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

using model chemistry: TPSSh/6-311G**

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	-0.157
2	C	-0.157
3	H	0.125
4	H	0.125
5	C	-0.067
6	C	-0.067
7	C	-0.067
8	C	-0.067
9	H	0.083
10	H	0.083
11	H	0.083
12	H	0.083

<r²>	118.716
(<r²>)^1/2	10.896

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

using model chemistry: TPSSh/6-311G**

States and conformations

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