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	hartrees
Energy at 0K	-231.692395
Energy at 298.15K
HF Energy	-231.509449
Nuclear repulsion energy	206.714079

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	3275	7.62	264.23	0.03	0.06
2	A₁	3168	3168	33.42	130.71	0.16	0.28
3	A₁	1606	1606	0.04	20.15	0.05	0.10
4	A₁	1182	1182	3.43	21.36	0.24	0.38
5	A₁	1063	1063	3.14	15.65	0.75	0.86
6	A₁	953	953	13.87	12.48	0.26	0.41
7	A₁	844	844	4.88	7.93	0.68	0.81
8	A₁	828	828	72.44	6.94	0.04	0.07
9	A₁	401	401	4.09	13.24	0.64	0.78
10	A₂	3236	3236	0.00	157.38	0.75	0.86
11	A₂	1310	1310	0.00	2.19	0.75	0.86
12	A₂	1248	1248	0.00	15.02	0.75	0.86
13	A₂	956	956	0.00	0.26	0.75	0.86
14	A₂	930	930	0.00	0.24	0.75	0.86
15	A₂	798	798	0.00	4.94	0.75	0.86
16	A₂	343	343	0.00	3.10	0.75	0.86
17	B₁	3271	3271	48.15	55.06	0.75	0.86
18	B₁	1582	1582	7.18	2.27	0.75	0.86
19	B₁	1244	1244	0.72	4.40	0.75	0.86
20	B₁	1125	1125	0.21	0.33	0.75	0.86
21	B₁	1012	1012	0.77	9.53	0.75	0.86
22	B₁	749	749	51.45	4.67	0.75	0.86
23	B₂	3237	3237	25.37	41.91	0.75	0.86
24	B₂	3159	3159	15.47	115.70	0.75	0.86
25	B₂	1325	1325	30.52	0.02	0.75	0.86
26	B₂	1186	1186	10.17	1.10	0.75	0.86
27	B₂	965	965	9.02	0.19	0.75	0.86
28	B₂	950	950	0.64	0.56	0.75	0.86
29	B₂	837	837	7.30	2.39	0.75	0.86
30	B₂	499	499	6.06	7.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.803	0.529
C2	0.000	-0.803	0.529
H3	0.000	1.373	1.458
H4	0.000	-1.373	1.458
C5	-1.316	0.677	-0.267
C6	1.316	0.677	-0.267
C7	1.316	-0.677	-0.267
C8	-1.316	-0.677	-0.267
H9	-1.960	1.424	-0.713
H10	1.960	1.424	-0.713
H11	1.960	-1.424	-0.713
H12	-1.960	-1.424	-0.713

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6051	1.0901	2.3656	1.5430	1.5430	2.1340	2.1340	2.4023	2.4023	3.2162	3.2162
C2	1.6051		2.3656	1.0901	2.1340	2.1340	1.5430	1.5430	3.2162	3.2162	2.4023	2.4023
H3	1.0901	2.3656		2.7462	2.2786	2.2786	2.9849	2.9849	2.9254	2.9254	4.0473	4.0473
H4	2.3656	1.0901	2.7462		2.9849	2.9849	2.2786	2.2786	4.0473	4.0473	2.9254	2.9254
C5	1.5430	2.1340	2.2786	2.9849		2.6313	2.9591	1.3538	1.0829	3.3892	3.9171	2.2426
C6	1.5430	2.1340	2.2786	2.9849	2.6313		1.3538	2.9591	3.3892	1.0829	2.2426	3.9171
C7	2.1340	1.5430	2.9849	2.2786	2.9591	1.3538		2.6313	3.9171	2.2426	1.0829	3.3892
C8	2.1340	1.5430	2.9849	2.2786	1.3538	2.9591	2.6313		2.2426	3.9171	3.3892	1.0829
H9	2.4023	3.2162	2.9254	4.0473	1.0829	3.3892	3.9171	2.2426		3.9198	4.8456	2.8487
H10	2.4023	3.2162	2.9254	4.0473	3.3892	1.0829	2.2426	3.9171	3.9198		2.8487	4.8456
H11	3.2162	2.4023	4.0473	2.9254	3.9171	2.2426	1.0829	3.3892	4.8456	2.8487		3.9198
H12	3.2162	2.4023	4.0473	2.9254	2.2426	3.9171	3.3892	1.0829	2.8487	4.8456	3.9198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.559	C1	C2	H7	85.329
C1	C2	H8	85.329	C1	C5	H8	94.671
C1	C5	H9	131.575	C1	C6	H7	94.671
C1	C6	H10	131.575	C2	C1	C3	121.559
C2	C1	C5	85.329	C2	C1	C6	85.329
C2	H7	C6	94.671	C2	H7	H11	131.575
C2	H8	C5	94.671	C2	H8	H12	131.575
C3	C1	C5	118.843	C3	C1	C6	118.843
C4	C2	H7	118.843	C4	C2	H8	118.843
C5	C1	C6	116.999	C5	H8	H12	133.650
C6	H7	H11	133.650	H7	C6	H10	133.650
H8	C5	H9	133.650

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.255
2	C	-0.255
3	H	0.149
4	H	0.149
5	C	-0.090
6	C	-0.090
7	C	-0.090
8	C	-0.090
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.143

<r²>	120.721
(<r²>)^1/2	10.987

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

using model chemistry: B2PLYP/6-31G

States and conformations

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