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	hartrees
Energy at 0K	-231.408141
Energy at 298.15K
HF Energy	-230.602979
Nuclear repulsion energy	208.398548

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	3240	3079	8.64	278.03	0.04	0.07
2	A₁	3148	2991	29.77	148.27	0.14	0.24
3	A₁	1585	1506	0.22	15.13	0.02	0.05
4	A₁	1181	1123	5.22	20.24	0.14	0.25
5	A₁	1043	991	1.98	9.30	0.74	0.85
6	A₁	970	922	4.63	9.28	0.26	0.41
7	A₁	883	839	0.86	5.24	0.73	0.84
8	A₁	814	774	84.08	4.94	0.08	0.15
9	A₁	390	370	5.51	9.79	0.64	0.78
10	A₂	3207	3048	0.00	164.96	0.75	0.86
11	A₂	1299	1235	0.00	5.96	0.75	0.86
12	A₂	1214	1153	0.00	8.82	0.75	0.86
13	A₂	978	930	0.00	0.31	0.75	0.86
14	A₂	882	839	0.00	0.41	0.75	0.86
15	A₂	775	736	0.00	2.08	0.75	0.86
16	A₂	319	304	0.00	2.02	0.75	0.86
17	B₁	3238	3077	42.01	69.67	0.75	0.86
18	B₁	1561	1483	5.67	1.49	0.75	0.86
19	B₁	1228	1167	1.75	1.71	0.75	0.86
20	B₁	1115	1059	0.76	0.20	0.75	0.86
21	B₁	1026	975	0.00	7.04	0.75	0.86
22	B₁	717	681	54.69	3.97	0.75	0.86
23	B₂	3209	3049	25.73	46.64	0.75	0.86
24	B₂	3141	2985	12.27	116.17	0.75	0.86
25	B₂	1301	1237	37.86	0.02	0.75	0.86
26	B₂	1166	1108	7.33	0.71	0.75	0.86
27	B₂	930	884	9.16	0.02	0.75	0.86
28	B₂	912	866	4.39	0.88	0.75	0.86
29	B₂	830	789	8.35	0.72	0.75	0.86
30	B₂	479	455	4.83	5.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.789	0.527
C2	0.000	-0.789	0.527
H3	0.000	1.346	1.468
H4	0.000	-1.346	1.468
C5	-1.299	0.676	-0.266
C6	1.299	0.676	-0.266
C7	1.299	-0.676	-0.266
C8	-1.299	-0.676	-0.266
H9	-1.938	1.426	-0.722
H10	1.938	1.426	-0.722
H11	1.938	-1.426	-0.722
H12	-1.938	-1.426	-0.722

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5777	1.0929	2.3327	1.5257	1.5257	2.1118	2.1118	2.3926	2.3926	3.1974	3.1974
C2	1.5777		2.3327	1.0929	2.1118	2.1118	1.5257	1.5257	3.1974	3.1974	2.3926	2.3926
H3	1.0929	2.3327		2.6919	2.2671	2.2671	2.9626	2.9626	2.9257	2.9257	4.0294	4.0294
H4	2.3327	1.0929	2.6919		2.9626	2.9626	2.2671	2.2671	4.0294	4.0294	2.9257	2.9257
C5	1.5257	2.1118	2.2671	2.9626		2.5970	2.9276	1.3513	1.0866	3.3539	3.8862	2.2437
C6	1.5257	2.1118	2.2671	2.9626	2.5970		1.3513	2.9276	3.3539	1.0866	2.2437	3.8862
C7	2.1118	1.5257	2.9626	2.2671	2.9276	1.3513		2.5970	3.8862	2.2437	1.0866	3.3539
C8	2.1118	1.5257	2.9626	2.2671	1.3513	2.9276	2.5970		2.2437	3.8862	3.3539	1.0866
H9	2.3926	3.1974	2.9257	4.0294	1.0866	3.3539	3.8862	2.2437		3.8768	4.8126	2.8516
H10	2.3926	3.1974	2.9257	4.0294	3.3539	1.0866	2.2437	3.8862	3.8768		2.8516	4.8126
H11	3.1974	2.3926	4.0294	2.9257	3.8862	2.2437	1.0866	3.3539	4.8126	2.8516		3.8768
H12	3.1974	2.3926	4.0294	2.9257	2.2437	3.8862	3.3539	1.0866	2.8516	4.8126	3.8768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.645	C1	C2	H7	85.744
C1	C2	H8	85.744	C1	C5	H8	94.256
C1	C5	H9	131.942	C1	C6	H7	94.256
C1	C6	H10	131.942	C2	C1	C3	120.645
C2	C1	C5	85.744	C2	C1	C6	85.744
C2	H7	C6	94.256	C2	H7	H11	131.942
C2	H8	C5	94.256	C2	H8	H12	131.942
C3	C1	C5	119.011	C3	C1	C6	119.011
C4	C2	H7	119.011	C4	C2	H8	119.011
C5	C1	C6	116.662	C5	H8	H12	133.660
C6	H7	H11	133.660	H7	C6	H10	133.660
H8	C5	H9	133.660

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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