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	hartrees
Energy at 0K	-232.020188
Energy at 298.15K
HF Energy	-232.020188
Nuclear repulsion energy	206.555544

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	3132	3116	12.24	337.36	0.04	0.08
2	A₁	3022	3006	37.49	180.31	0.12	0.21
3	A₁	1566	1557	0.15	64.95	0.01	0.02
4	A₁	1134	1128	4.85	31.66	0.12	0.21
5	A₁	1000	994	2.88	8.90	0.69	0.82
6	A₁	904	899	6.69	9.44	0.23	0.38
7	A₁	831	826	0.29	4.70	0.60	0.75
8	A₁	780	776	83.94	5.26	0.02	0.04
9	A₁	377	375	5.88	6.05	0.52	0.68
10	A₂	3099	3083	0.00	213.58	0.75	0.86
11	A₂	1239	1232	0.00	6.20	0.75	0.86
12	A₂	1165	1158	0.00	12.75	0.75	0.86
13	A₂	916	911	0.00	1.13	0.75	0.86
14	A₂	886	881	0.00	3.09	0.75	0.86
15	A₂	762	758	0.00	2.39	0.75	0.86
16	A₂	326	324	0.00	1.18	0.75	0.86
17	B₁	3129	3112	56.08	93.29	0.75	0.86
18	B₁	1539	1531	18.43	0.07	0.75	0.86
19	B₁	1163	1157	1.92	3.30	0.75	0.86
20	B₁	1065	1059	0.32	0.40	0.75	0.86
21	B₁	959	954	0.36	6.31	0.75	0.86
22	B₁	689	685	50.06	1.72	0.75	0.86
23	B₂	3101	3085	38.21	58.30	0.75	0.86
24	B₂	3016	3000	21.07	144.04	0.75	0.86
25	B₂	1256	1250	35.91	0.01	0.75	0.86
26	B₂	1121	1115	6.88	0.23	0.75	0.86
27	B₂	921	917	5.80	1.24	0.75	0.86
28	B₂	899	894	3.60	1.32	0.75	0.86
29	B₂	794	790	10.20	0.43	0.75	0.86
30	B₂	468	466	4.38	3.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.796	0.524
C2	0.000	-0.796	0.524
H3	0.000	1.365	1.466
H4	0.000	-1.365	1.466
C5	-1.320	0.677	-0.266
C6	1.320	0.677	-0.266
C7	1.320	-0.677	-0.266
C8	-1.320	-0.677	-0.266
H9	-1.971	1.433	-0.712
H10	1.971	1.433	-0.712
H11	1.971	-1.433	-0.712
H12	-1.971	-1.433	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5921	1.1006	2.3578	1.5426	1.5426	2.1296	2.1296	2.4123	2.4123	3.2221	3.2221
C2	1.5921		2.3578	1.1006	2.1296	2.1296	1.5426	1.5426	3.2221	3.2221	2.4123	2.4123
H3	1.1006	2.3578		2.7310	2.2837	2.2837	2.9854	2.9854	2.9385	2.9385	4.0572	4.0572
H4	2.3578	1.1006	2.7310		2.9854	2.9854	2.2837	2.2837	4.0572	4.0572	2.9385	2.9385
C5	1.5426	2.1296	2.2837	2.9854		2.6391	2.9661	1.3540	1.0932	3.4056	3.9343	2.2528
C6	1.5426	2.1296	2.2837	2.9854	2.6391		1.3540	2.9661	3.4056	1.0932	2.2528	3.9343
C7	2.1296	1.5426	2.9854	2.2837	2.9661	1.3540		2.6391	3.9343	2.2528	1.0932	3.4056
C8	2.1296	1.5426	2.9854	2.2837	1.3540	2.9661	2.6391		2.2528	3.9343	3.4056	1.0932
H9	2.4123	3.2221	2.9385	4.0572	1.0932	3.4056	3.9343	2.2528		3.9421	4.8737	2.8658
H10	2.4123	3.2221	2.9385	4.0572	3.4056	1.0932	2.2528	3.9343	3.9421		2.8658	4.8737
H11	3.2221	2.4123	4.0572	2.9385	3.9343	2.2528	1.0932	3.4056	4.8737	2.8658		3.9421
H12	3.2221	2.4123	4.0572	2.9385	2.2528	3.9343	3.4056	1.0932	2.8658	4.8737	3.9421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.155	C1	C2	H7	85.573
C1	C2	H8	85.573	C1	C5	H8	94.427
C1	C5	H9	131.722	C1	C6	H7	94.427
C1	C6	H10	131.722	C2	C1	C3	121.155
C2	C1	C5	85.573	C2	C1	C6	85.573
C2	H7	C6	94.427	C2	H7	H11	131.722
C2	H8	C5	94.427	C2	H8	H12	131.722
C3	C1	C5	118.573	C3	C1	C6	118.573
C4	C2	H7	118.573	C4	C2	H8	118.573
C5	C1	C6	117.603	C5	H8	H12	133.748
C6	H7	H11	133.748	H7	C6	H10	133.748
H8	C5	H9	133.748

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

using model chemistry: BLYP/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	-0.089
2	C	-0.089
3	H	0.133
4	H	0.133
5	C	-0.130
6	C	-0.130
7	C	-0.130
8	C	-0.130
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108

<r²>	121.607
(<r²>)^1/2	11.028

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

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

States and conformations

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