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	hartrees
Energy at 0K	-231.505084
Energy at 298.15K
HF Energy	-230.588844
Nuclear repulsion energy	208.986549

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	3275	3093	5.46	245.44	0.03	0.06
2	A₁	3178	3002	17.73	124.91	0.13	0.23
3	A₁	1592	1504	0.14	14.69	0.03	0.05
4	A₁	1186	1120	4.42	17.40	0.18	0.31
5	A₁	1042	984	2.77	11.65	0.74	0.85
6	A₁	971	917	3.01	12.24	0.21	0.35
7	A₁	887	838	0.50	6.04	0.70	0.83
8	A₁	829	783	60.72	5.10	0.11	0.20
9	A₁	392	370	3.12	9.46	0.64	0.78
10	A₂	3242	3062	0.00	140.94	0.75	0.86
11	A₂	1298	1226	0.00	4.13	0.75	0.86
12	A₂	1198	1131	0.00	10.55	0.75	0.86
13	A₂	981	927	0.00	0.16	0.75	0.86
14	A₂	926	875	0.00	0.03	0.75	0.86
15	A₂	782	739	0.00	2.81	0.75	0.86
16	A₂	325	307	0.00	2.09	0.75	0.86
17	B₁	3273	3091	28.90	53.43	0.75	0.86
18	B₁	1568	1481	6.36	1.51	0.75	0.86
19	B₁	1218	1150	2.31	2.15	0.75	0.86
20	B₁	1115	1053	0.08	0.04	0.75	0.86
21	B₁	1029	972	0.08	8.51	0.75	0.86
22	B₁	733	693	39.54	3.52	0.75	0.86
23	B₂	3243	3063	13.78	39.09	0.75	0.86
24	B₂	3172	2996	9.01	97.79	0.75	0.86
25	B₂	1303	1231	33.47	0.03	0.75	0.86
26	B₂	1158	1094	2.99	0.79	0.75	0.86
27	B₂	956	903	5.63	0.03	0.75	0.86
28	B₂	919	868	7.06	0.28	0.75	0.86
29	B₂	843	796	6.15	1.81	0.75	0.86
30	B₂	486	459	5.24	5.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.528
C2	0.000	-0.787	0.528
H3	0.000	1.349	1.461
H4	0.000	-1.349	1.461
C5	-1.294	0.673	-0.266
C6	1.294	0.673	-0.266
C7	1.294	-0.673	-0.266
C8	-1.294	-0.673	-0.266
H9	-1.931	1.423	-0.719
H10	1.931	1.423	-0.719
H11	1.931	-1.423	-0.719
H12	-1.931	-1.423	-0.719

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5735	1.0893	2.3309	1.5224	1.5224	2.1064	2.1064	2.3845	2.3845	3.1880	3.1880
C2	1.5735		2.3309	1.0893	2.1064	2.1064	1.5224	1.5224	3.1880	3.1880	2.3845	2.3845
H3	1.0893	2.3309		2.6989	2.2611	2.2611	2.9576	2.9576	2.9124	2.9124	4.0201	4.0201
H4	2.3309	1.0893	2.6989		2.9576	2.9576	2.2611	2.2611	4.0201	4.0201	2.9124	2.9124
C5	1.5224	2.1064	2.2611	2.9576		2.5885	2.9178	1.3467	1.0824	3.3417	3.8728	2.2368
C6	1.5224	2.1064	2.2611	2.9576	2.5885		1.3467	2.9178	3.3417	1.0824	2.2368	3.8728
C7	2.1064	1.5224	2.9576	2.2611	2.9178	1.3467		2.5885	3.8728	2.2368	1.0824	3.3417
C8	2.1064	1.5224	2.9576	2.2611	1.3467	2.9178	2.5885		2.2368	3.8728	3.3417	1.0824
H9	2.3845	3.1880	2.9124	4.0201	1.0824	3.3417	3.8728	2.2368		3.8614	4.7965	2.8453
H10	2.3845	3.1880	2.9124	4.0201	3.3417	1.0824	2.2368	3.8728	3.8614		2.8453	4.7965
H11	3.1880	2.3845	4.0201	2.9124	3.8728	2.2368	1.0824	3.3417	4.7965	2.8453		3.8614
H12	3.1880	2.3845	4.0201	2.9124	2.2368	3.8728	3.3417	1.0824	2.8453	4.7965	3.8614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.105	C1	C2	H7	85.729
C1	C2	H8	85.729	C1	C5	H8	94.271
C1	C5	H9	131.792	C1	C6	H7	94.271
C1	C6	H10	131.792	C2	C1	C3	121.105
C2	C1	C5	85.729	C2	C1	C6	85.729
C2	H7	C6	94.271	C2	H7	H11	131.792
C2	H8	C5	94.271	C2	H8	H12	131.792
C3	C1	C5	119.003	C3	C1	C6	119.003
C4	C2	H7	119.003	C4	C2	H8	119.003
C5	C1	C6	116.444	C5	H8	H12	133.808
C6	H7	H11	133.808	H7	C6	H10	133.808
H8	C5	H9	133.808

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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