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	hartrees
Energy at 0K	-232.086569
Energy at 298.15K
HF Energy	-232.086569
Nuclear repulsion energy	209.541354

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	3250	3075	4.69	273.71	0.03	0.06
2	A₁	3153	2983	18.16	147.87	0.11	0.20
3	A₁	1663	1573	0.18	48.59	0.03	0.06
4	A₁	1194	1129	5.37	25.28	0.14	0.24
5	A₁	1044	988	1.99	7.64	0.59	0.74
6	A₁	967	915	8.70	11.26	0.25	0.40
7	A₁	888	840	0.19	4.70	0.60	0.75
8	A₁	831	786	84.12	6.52	0.05	0.10
9	A₁	395	374	5.18	7.00	0.56	0.72
10	A₂	3217	3044	0.00	148.27	0.75	0.86
11	A₂	1303	1233	0.00	6.41	0.75	0.86
12	A₂	1205	1140	0.00	8.84	0.75	0.86
13	A₂	979	927	0.00	0.02	0.75	0.86
14	A₂	957	905	0.00	1.19	0.75	0.86
15	A₂	785	743	0.00	3.03	0.75	0.86
16	A₂	336	318	0.00	1.76	0.75	0.86
17	B₁	3248	3073	24.72	56.19	0.75	0.86
18	B₁	1635	1547	12.45	0.57	0.75	0.86
19	B₁	1216	1150	1.52	0.94	0.75	0.86
20	B₁	1107	1048	0.32	0.05	0.75	0.86
21	B₁	1014	960	0.00	7.08	0.75	0.86
22	B₁	737	697	50.04	2.35	0.75	0.86
23	B₂	3219	3046	13.30	40.28	0.75	0.86
24	B₂	3147	2978	9.68	107.37	0.75	0.86
25	B₂	1307	1237	38.77	0.01	0.75	0.86
26	B₂	1166	1104	6.58	0.33	0.75	0.86
27	B₂	991	938	1.39	1.40	0.75	0.86
28	B₂	931	881	9.81	0.13	0.75	0.86
29	B₂	847	801	12.26	0.77	0.75	0.86
30	B₂	489	462	5.01	3.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.522
C2	0.000	-0.783	0.522
H3	0.000	1.341	1.456
H4	0.000	-1.341	1.456
C5	-1.298	0.666	-0.265
C6	1.298	0.666	-0.265
C7	1.298	-0.666	-0.265
C8	-1.298	-0.666	-0.265
H9	-1.942	1.415	-0.706
H10	1.942	1.415	-0.706
H11	1.942	-1.415	-0.706
H12	-1.942	-1.415	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5655	1.0876	2.3196	1.5228	1.5228	2.0984	2.0984	2.3831	2.3831	3.1797	3.1797
C2	1.5655		2.3196	1.0876	2.0984	2.0984	1.5228	1.5228	3.1797	3.1797	2.3831	2.3831
H3	1.0876	2.3196		2.6814	2.2589	2.2589	2.9449	2.9449	2.9068	2.9068	4.0049	4.0049
H4	2.3196	1.0876	2.6814		2.9449	2.9449	2.2589	2.2589	4.0049	4.0049	2.9068	2.9068
C5	1.5228	2.0984	2.2589	2.9449		2.5965	2.9180	1.3314	1.0819	3.3549	3.8760	2.2224
C6	1.5228	2.0984	2.2589	2.9449	2.5965		1.3314	2.9180	3.3549	1.0819	2.2224	3.8760
C7	2.0984	1.5228	2.9449	2.2589	2.9180	1.3314		2.5965	3.8760	2.2224	1.0819	3.3549
C8	2.0984	1.5228	2.9449	2.2589	1.3314	2.9180	2.5965		2.2224	3.8760	3.3549	1.0819
H9	2.3831	3.1797	2.9068	4.0049	1.0819	3.3549	3.8760	2.2224		3.8839	4.8058	2.8305
H10	2.3831	3.1797	2.9068	4.0049	3.3549	1.0819	2.2224	3.8760	3.8839		2.8305	4.8058
H11	3.1797	2.3831	4.0049	2.9068	3.8760	2.2224	1.0819	3.3549	4.8058	2.8305		3.8839
H12	3.1797	2.3831	4.0049	2.9068	2.2224	3.8760	3.3549	1.0819	2.8305	4.8058	3.8839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.863	C1	C2	H7	85.592
C1	C2	H8	85.592	C1	C5	H8	94.408
C1	C5	H9	131.652	C1	C6	H7	94.408
C1	C6	H10	131.652	C2	C1	C3	120.863
C2	C1	C5	85.592	C2	C1	C6	85.592
C2	H7	C6	94.408	C2	H7	H11	131.652
C2	H8	C5	94.408	C2	H8	H12	131.652
C3	C1	C5	118.896	C3	C1	C6	118.896
C4	C2	H7	118.896	C4	C2	H8	118.896
C5	C1	C6	116.976	C5	H8	H12	133.856
C6	H7	H11	133.856	H7	C6	H10	133.856
H8	C5	H9	133.856

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

using model chemistry: M06-2X/TZVP

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	-0.194
2	C	-0.194
3	H	0.182
4	H	0.182
5	C	-0.143
6	C	-0.143
7	C	-0.143
8	C	-0.143
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149

<r²>	118.214
(<r²>)^1/2	10.873

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

using model chemistry: M06-2X/TZVP

States and conformations

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