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	hartrees
Energy at 0K	-230.486869
Energy at 298.15K
HF Energy	-230.301875
Nuclear repulsion energy	206.670550

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	3281	3281	5.11	225.31	0.02	0.05
2	A₁	3198	3198	18.74	107.23	0.19	0.32
3	A₁	1589	1589	0.09	17.61	0.05	0.09
4	A₁	1172	1172	5.04	19.95	0.26	0.41
5	A₁	1053	1053	5.56	13.26	0.73	0.84
6	A₁	935	935	11.75	12.19	0.26	0.41
7	A₁	828	828	45.08	10.35	0.34	0.51
8	A₁	816	816	29.04	4.62	0.28	0.43
9	A₁	395	395	4.04	12.76	0.64	0.78
10	A₂	3242	3242	0.00	133.98	0.75	0.86
11	A₂	1300	1300	0.00	1.03	0.75	0.86
12	A₂	1227	1227	0.00	13.98	0.75	0.86
13	A₂	952	952	0.00	0.01	0.75	0.86
14	A₂	913	913	0.00	0.05	0.75	0.86
15	A₂	808	808	0.00	5.70	0.75	0.86
16	A₂	354	354	0.00	3.32	0.75	0.86
17	B₁	3276	3276	32.34	49.31	0.75	0.86
18	B₁	1565	1565	6.19	2.23	0.75	0.86
19	B₁	1224	1224	0.26	4.29	0.75	0.86
20	B₁	1118	1118	0.07	0.81	0.75	0.86
21	B₁	970	970	2.98	9.00	0.75	0.86
22	B₁	746	746	57.97	2.97	0.75	0.86
23	B₂	3244	3244	16.87	36.80	0.75	0.86
24	B₂	3189	3189	7.92	106.30	0.75	0.86
25	B₂	1318	1318	32.30	0.02	0.75	0.86
26	B₂	1153	1153	12.12	1.00	0.75	0.86
27	B₂	981	981	7.54	0.32	0.75	0.86
28	B₂	956	956	0.16	0.17	0.75	0.86
29	B₂	832	832	7.01	2.71	0.75	0.86
30	B₂	496	496	5.91	7.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.811	0.557
C2	0.000	-0.811	0.557
H3	0.000	1.386	1.477
H4	0.000	-1.386	1.477
C5	-1.301	0.674	-0.278
C6	1.301	0.674	-0.278
C7	1.301	-0.674	-0.278
C8	-1.301	-0.674	-0.278
H9	-1.931	1.416	-0.743
H10	1.931	1.416	-0.743
H11	1.931	-1.416	-0.743
H12	-1.931	-1.416	-0.743

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6215	1.0856	2.3816	1.5511	1.5511	2.1430	2.1430	2.4048	2.4048	3.2211	3.2211
C2	1.6215		2.3816	1.0856	2.1430	2.1430	1.5511	1.5511	3.2211	3.2211	2.4048	2.4048
H3	1.0856	2.3816		2.7711	2.2973	2.2973	3.0024	3.0024	2.9427	2.9427	4.0630	4.0630
H4	2.3816	1.0856	2.7711		3.0024	3.0024	2.2973	2.2973	4.0630	4.0630	2.9427	2.9427
C5	1.5511	2.1430	2.2973	3.0024		2.6012	2.9300	1.3484	1.0790	3.3478	3.8764	2.2323
C6	1.5511	2.1430	2.2973	3.0024	2.6012		1.3484	2.9300	3.3478	1.0790	2.2323	3.8764
C7	2.1430	1.5511	3.0024	2.2973	2.9300	1.3484		2.6012	3.8764	2.2323	1.0790	3.3478
C8	2.1430	1.5511	3.0024	2.2973	1.3484	2.9300	2.6012		2.2323	3.8764	3.3478	1.0790
H9	2.4048	3.2211	2.9427	4.0630	1.0790	3.3478	3.8764	2.2323		3.8610	4.7884	2.8323
H10	2.4048	3.2211	2.9427	4.0630	3.3478	1.0790	2.2323	3.8764	3.8610		2.8323	4.7884
H11	3.2211	2.4048	4.0630	2.9427	3.8764	2.2323	1.0790	3.3478	4.7884	2.8323		3.8610
H12	3.2211	2.4048	4.0630	2.9427	2.2323	3.8764	3.3478	1.0790	2.8323	4.7884	3.8610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.970	C1	C2	H7	84.949
C1	C2	H8	84.949	C1	C5	H8	95.051
C1	C5	H9	131.384	C1	C6	H7	95.051
C1	C6	H10	131.384	C2	C1	C3	121.970
C2	C1	C5	84.949	C2	C1	C6	84.949
C2	H7	C6	95.051	C2	H7	H11	131.384
C2	H8	C5	95.051	C2	H8	H12	131.384
C3	C1	C5	120.183	C3	C1	C6	120.183
C4	C2	H7	120.183	C4	C2	H8	120.183
C5	C1	C6	113.970	C5	H8	H12	133.443
C6	H7	H11	133.443	H7	C6	H10	133.443
H8	C5	H9	133.443

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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