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	hartrees
Energy at 0K	-231.408011
Energy at 298.15K
HF Energy	-230.574506
Nuclear repulsion energy	209.257539

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	3304	3087	7.53	252.47	0.03	0.06
2	A₁	3201	2991	27.39	128.88	0.15	0.25
3	A₁	1627	1521	0.10	11.65	0.03	0.05
4	A₁	1207	1128	3.45	16.87	0.21	0.34
5	A₁	1069	998	2.18	14.06	0.75	0.86
6	A₁	987	922	4.85	10.86	0.24	0.39
7	A₁	898	839	0.73	6.65	0.74	0.85
8	A₁	831	776	65.93	5.54	0.16	0.27
9	A₁	398	372	3.20	11.96	0.65	0.79
10	A₂	3271	3057	0.00	145.44	0.75	0.86
11	A₂	1337	1249	0.00	4.75	0.75	0.86
12	A₂	1239	1158	0.00	11.40	0.75	0.86
13	A₂	999	934	0.00	0.15	0.75	0.86
14	A₂	914	854	0.00	0.00	0.75	0.86
15	A₂	783	732	0.00	3.01	0.75	0.86
16	A₂	324	303	0.00	2.53	0.75	0.86
17	B₁	3302	3085	40.64	54.53	0.75	0.86
18	B₁	1602	1497	6.69	1.78	0.75	0.86
19	B₁	1256	1174	2.59	3.09	0.75	0.86
20	B₁	1139	1065	0.00	0.03	0.75	0.86
21	B₁	1048	979	0.07	9.20	0.75	0.86
22	B₁	736	688	41.57	5.01	0.75	0.86
23	B₂	3273	3058	22.33	41.42	0.75	0.86
24	B₂	3194	2985	12.81	101.59	0.75	0.86
25	B₂	1340	1252	30.76	0.01	0.75	0.86
26	B₂	1192	1113	5.66	0.98	0.75	0.86
27	B₂	950	887	8.29	0.01	0.75	0.86
28	B₂	923	863	5.88	0.74	0.75	0.86
29	B₂	848	793	4.13	1.78	0.75	0.86
30	B₂	487	455	5.50	6.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.524
C2	0.000	-0.785	0.524
H3	0.000	1.342	1.458
H4	0.000	-1.342	1.458
C5	-1.295	0.673	-0.264
C6	1.295	0.673	-0.264
C7	1.295	-0.673	-0.264
C8	-1.295	-0.673	-0.264
H9	-1.931	1.420	-0.717
H10	1.931	1.420	-0.717
H11	1.931	-1.420	-0.717
H12	-1.931	-1.420	-0.717

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5695	1.0877	2.3225	1.5192	1.5192	2.1029	2.1029	2.3816	2.3816	3.1826	3.1826
C2	1.5695		2.3225	1.0877	2.1029	2.1029	1.5192	1.5192	3.1826	3.1826	2.3816	2.3816
H3	1.0877	2.3225		2.6831	2.2553	2.2553	2.9496	2.9496	2.9098	2.9098	4.0107	4.0107
H4	2.3225	1.0877	2.6831		2.9496	2.9496	2.2553	2.2553	4.0107	4.0107	2.9098	2.9098
C5	1.5192	2.1029	2.2553	2.9496		2.5892	2.9185	1.3469	1.0807	3.3419	3.8721	2.2345
C6	1.5192	2.1029	2.2553	2.9496	2.5892		1.3469	2.9185	3.3419	1.0807	2.2345	3.8721
C7	2.1029	1.5192	2.9496	2.2553	2.9185	1.3469		2.5892	3.8721	2.2345	1.0807	3.3419
C8	2.1029	1.5192	2.9496	2.2553	1.3469	2.9185	2.5892		2.2345	3.8721	3.3419	1.0807
H9	2.3816	3.1826	2.9098	4.0107	1.0807	3.3419	3.8721	2.2345		3.8623	4.7939	2.8397
H10	2.3816	3.1826	2.9098	4.0107	3.3419	1.0807	2.2345	3.8721	3.8623		2.8397	4.7939
H11	3.1826	2.3816	4.0107	2.9098	3.8721	2.2345	1.0807	3.3419	4.7939	2.8397		3.8623
H12	3.1826	2.3816	4.0107	2.9098	2.2345	3.8721	3.3419	1.0807	2.8397	4.7939	3.8623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.789	C1	C2	H7	85.799
C1	C2	H8	85.799	C1	C5	H8	94.201
C1	C5	H9	131.970	C1	C6	H7	94.201
C1	C6	H10	131.970	C2	C1	C3	120.789
C2	C1	C5	85.799	C2	C1	C6	85.799
C2	H7	C6	94.201	C2	H7	H11	131.970
C2	H8	C5	94.201	C2	H8	H12	131.970
C3	C1	C5	118.859	C3	C1	C6	118.859
C4	C2	H7	118.859	C4	C2	H8	118.859
C5	C1	C6	116.886	C5	H8	H12	133.683
C6	H7	H11	133.683	H7	C6	H10	133.683
H8	C5	H9	133.683

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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