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	hartrees
Energy at 0K	-231.726232
Energy at 298.15K
HF Energy	-230.637144
Nuclear repulsion energy	209.801512

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	3254	3068	6.93	309.10	0.03	0.05
2	A₁	3158	2977	17.59	155.92	0.10	0.18
3	A₁	1590	1499	0.20	42.81	0.01	0.02
4	A₁	1179	1112	4.47	32.84	0.09	0.16
5	A₁	1035	976	2.26	5.37	0.64	0.78
6	A₁	970	915	2.91	12.19	0.22	0.36
7	A₁	879	829	0.84	3.91	0.45	0.62
8	A₁	821	774	76.67	3.35	0.01	0.03
9	A₁	391	368	5.12	3.32	0.54	0.70
10	A₂	3221	3037	0.00	152.02	0.75	0.86
11	A₂	1301	1226	0.00	5.11	0.75	0.86
12	A₂	1203	1134	0.00	8.91	0.75	0.86
13	A₂	981	925	0.00	0.40	0.75	0.86
14	A₂	936	882	0.00	1.30	0.75	0.86
15	A₂	777	732	0.00	1.56	0.75	0.86
16	A₂	326	307	0.00	0.65	0.75	0.86
17	B₁	3252	3066	31.40	62.70	0.75	0.86
18	B₁	1565	1475	10.76	0.07	0.75	0.86
19	B₁	1212	1143	1.88	0.94	0.75	0.86
20	B₁	1114	1050	0.46	0.08	0.75	0.86
21	B₁	1026	967	0.02	5.61	0.75	0.86
22	B₁	722	681	48.89	0.95	0.75	0.86
23	B₂	3223	3038	17.23	42.72	0.75	0.86
24	B₂	3152	2972	9.30	107.16	0.75	0.86
25	B₂	1309	1234	34.10	0.00	0.75	0.86
26	B₂	1162	1096	7.16	0.15	0.75	0.86
27	B₂	962	907	2.77	0.81	0.75	0.86
28	B₂	917	864	10.82	0.20	0.75	0.86
29	B₂	843	794	8.10	0.14	0.75	0.86
30	B₂	481	453	4.08	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.527
C2	0.000	-0.784	0.527
H3	0.000	1.342	1.460
H4	0.000	-1.342	1.460
C5	-1.287	0.671	-0.265
C6	1.287	0.671	-0.265
C7	1.287	-0.671	-0.265
C8	-1.287	-0.671	-0.265
H9	-1.923	1.418	-0.719
H10	1.923	1.418	-0.719
H11	1.923	-1.418	-0.719
H12	-1.923	-1.418	-0.719

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5682	1.0869	2.3219	1.5153	1.5153	2.0981	2.0981	2.3771	2.3771	3.1777	3.1777
C2	1.5682		2.3219	1.0869	2.0981	2.0981	1.5153	1.5153	3.1777	3.1777	2.3771	2.3771
H3	1.0869	2.3219		2.6845	2.2542	2.2542	2.9472	2.9472	2.9065	2.9065	4.0076	4.0076
H4	2.3219	1.0869	2.6845		2.9472	2.9472	2.2542	2.2542	4.0076	4.0076	2.9065	2.9065
C5	1.5153	2.0981	2.2542	2.9472		2.5735	2.9028	1.3429	1.0805	3.3263	3.8565	2.2307
C6	1.5153	2.0981	2.2542	2.9472	2.5735		1.3429	2.9028	3.3263	1.0805	2.2307	3.8565
C7	2.0981	1.5153	2.9472	2.2542	2.9028	1.3429		2.5735	3.8565	2.2307	1.0805	3.3263
C8	2.0981	1.5153	2.9472	2.2542	1.3429	2.9028	2.5735		2.2307	3.8565	3.3263	1.0805
H9	2.3771	3.1777	2.9065	4.0076	1.0805	3.3263	3.8565	2.2307		3.8457	4.7784	2.8360
H10	2.3771	3.1777	2.9065	4.0076	3.3263	1.0805	2.2307	3.8565	3.8457		2.8360	4.7784
H11	3.1777	2.3771	4.0076	2.9065	3.8565	2.2307	1.0805	3.3263	4.7784	2.8360		3.8457
H12	3.1777	2.3771	4.0076	2.9065	2.2307	3.8565	3.3263	1.0805	2.8360	4.7784	3.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.899	C1	C2	H7	85.737
C1	C2	H8	85.737	C1	C5	H8	94.263
C1	C5	H9	131.905	C1	C6	H7	94.263
C1	C6	H10	131.905	C2	C1	C3	120.899
C2	C1	C5	85.737	C2	C1	C6	85.737
C2	H7	C6	94.263	C2	H7	H11	131.905
C2	H8	C5	94.263	C2	H8	H12	131.905
C3	C1	C5	119.133	C3	C1	C6	119.133
C4	C2	H7	119.133	C4	C2	H8	119.133
C5	C1	C6	116.243	C5	H8	H12	133.707
C6	H7	H11	133.707	H7	C6	H10	133.707
H8	C5	H9	133.707

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

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