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	hartrees
Energy at 0K	-231.948166
Energy at 298.15K
HF Energy	-231.948166
Nuclear repulsion energy	207.953315

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	3305	3305	5.24	253.42	0.03	0.06
2	A₁	3192	3192	22.73	134.26	0.16	0.28
3	A₁	1668	1668	0.14	26.59	0.07	0.14
4	A₁	1198	1198	4.98	20.56	0.21	0.34
5	A₁	1064	1064	2.42	15.10	0.74	0.85
6	A₁	971	971	14.13	12.83	0.29	0.45
7	A₁	881	881	0.09	7.81	0.75	0.85
8	A₁	848	848	85.53	8.18	0.10	0.18
9	A₁	403	403	4.51	12.62	0.63	0.78
10	A₂	3266	3266	0.00	152.07	0.75	0.86
11	A₂	1315	1315	0.00	4.29	0.75	0.86
12	A₂	1238	1238	0.00	13.53	0.75	0.86
13	A₂	995	995	0.00	0.00	0.75	0.86
14	A₂	970	970	0.00	0.15	0.75	0.86
15	A₂	803	803	0.00	5.03	0.75	0.86
16	A₂	345	345	0.00	3.14	0.75	0.86
17	B₁	3302	3302	32.91	51.85	0.75	0.86
18	B₁	1640	1640	5.80	2.45	0.75	0.86
19	B₁	1237	1237	0.23	2.94	0.75	0.86
20	B₁	1122	1122	0.42	0.00	0.75	0.86
21	B₁	1028	1028	0.12	10.63	0.75	0.86
22	B₁	767	767	55.67	4.82	0.75	0.86
23	B₂	3268	3268	13.10	41.21	0.75	0.86
24	B₂	3184	3184	11.40	115.87	0.75	0.86
25	B₂	1324	1324	34.40	0.00	0.75	0.86
26	B₂	1191	1191	11.21	0.89	0.75	0.86
27	B₂	1017	1017	2.22	0.67	0.75	0.86
28	B₂	959	959	7.01	0.05	0.75	0.86
29	B₂	855	855	9.32	2.52	0.75	0.86
30	B₂	503	503	5.69	7.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.529
C2	0.000	-0.794	0.529
H3	0.000	1.363	1.457
H4	0.000	-1.363	1.457
C5	-1.307	0.671	-0.268
C6	1.307	0.671	-0.268
C7	1.307	-0.671	-0.268
C8	-1.307	-0.671	-0.268
H9	-1.950	1.420	-0.709
H10	1.950	1.420	-0.709
H11	1.950	-1.420	-0.709
H12	-1.950	-1.420	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5873	1.0885	2.3476	1.5358	1.5358	2.1189	2.1189	2.3933	2.3933	3.1995	3.1995
C2	1.5873		2.3476	1.0885	2.1189	2.1189	1.5358	1.5358	3.1995	3.1995	2.3933	2.3933
H3	1.0885	2.3476		2.7256	2.2719	2.2719	2.9701	2.9701	2.9148	2.9148	4.0298	4.0298
H4	2.3476	1.0885	2.7256		2.9701	2.9701	2.2719	2.2719	4.0298	4.0298	2.9148	2.9148
C5	1.5358	2.1189	2.2719	2.9701		2.6140	2.9387	1.3427	1.0811	3.3710	3.8959	2.2323
C6	1.5358	2.1189	2.2719	2.9701	2.6140		1.3427	2.9387	3.3710	1.0811	2.2323	3.8959
C7	2.1189	1.5358	2.9701	2.2719	2.9387	1.3427		2.6140	3.8959	2.2323	1.0811	3.3710
C8	2.1189	1.5358	2.9701	2.2719	1.3427	2.9387	2.6140		2.2323	3.8959	3.3710	1.0811
H9	2.3933	3.1995	2.9148	4.0298	1.0811	3.3710	3.8959	2.2323		3.9000	4.8249	2.8408
H10	2.3933	3.1995	2.9148	4.0298	3.3710	1.0811	2.2323	3.8959	3.9000		2.8408	4.8249
H11	3.1995	2.3933	4.0298	2.9148	3.8959	2.2323	1.0811	3.3710	4.8249	2.8408		3.9000
H12	3.1995	2.3933	4.0298	2.9148	2.2323	3.8959	3.3710	1.0811	2.8408	4.8249	3.9000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.528	C1	C2	H7	85.433
C1	C2	H8	85.433	C1	C5	H8	94.567
C1	C5	H9	131.500	C1	C6	H7	94.567
C1	C6	H10	131.500	C2	C1	C3	121.528
C2	C1	C5	85.433	C2	C1	C6	85.433
C2	H7	C6	94.567	C2	H7	H11	131.500
C2	H8	C5	94.567	C2	H8	H12	131.500
C3	C1	C5	118.948	C3	C1	C6	118.948
C4	C2	H7	118.948	C4	C2	H8	118.948
C5	C1	C6	116.655	C5	H8	H12	133.854
C6	H7	H11	133.854	H7	C6	H10	133.854
H8	C5	H9	133.854

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

using model chemistry: M06-2X/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	-0.281
2	C	-0.281
3	H	0.171
4	H	0.171
5	C	-0.108
6	C	-0.108
7	C	-0.108
8	C	-0.108
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.163

<r²>	119.329
(<r²>)^1/2	10.924

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

using model chemistry: M06-2X/6-31G

States and conformations

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