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	hartrees
Energy at 0K	-232.064783
Energy at 298.15K
HF Energy	-232.064783
Nuclear repulsion energy	208.620324

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	3239	3101	7.80	294.97	0.03	0.06
2	A₁	3138	3004	29.64	157.86	0.11	0.19
3	A₁	1656	1585	0.15	70.52	0.01	0.03
4	A₁	1196	1144	4.83	28.50	0.10	0.19
5	A₁	1044	999	0.93	8.46	0.35	0.52
6	A₁	967	925	6.88	13.82	0.25	0.40
7	A₁	882	845	0.05	4.06	0.43	0.60
8	A₁	817	782	86.40	4.20	0.04	0.08
9	A₁	388	372	5.90	3.89	0.51	0.68
10	A₂	3204	3067	0.00	157.92	0.75	0.86
11	A₂	1307	1251	0.00	7.34	0.75	0.86
12	A₂	1210	1158	0.00	7.62	0.75	0.86
13	A₂	971	930	0.00	0.39	0.75	0.86
14	A₂	928	888	0.00	1.74	0.75	0.86
15	A₂	792	759	0.00	2.44	0.75	0.86
16	A₂	338	324	0.00	0.91	0.75	0.86
17	B₁	3237	3098	36.04	63.02	0.75	0.86
18	B₁	1628	1559	14.48	0.05	0.75	0.86
19	B₁	1221	1169	2.48	0.90	0.75	0.86
20	B₁	1108	1060	0.37	0.12	0.75	0.86
21	B₁	1014	970	0.13	6.29	0.75	0.86
22	B₁	720	690	49.69	0.51	0.75	0.86
23	B₂	3206	3069	25.49	42.35	0.75	0.86
24	B₂	3132	2998	16.56	115.28	0.75	0.86
25	B₂	1305	1249	40.67	0.00	0.75	0.86
26	B₂	1163	1114	6.50	0.16	0.75	0.86
27	B₂	960	919	2.20	2.17	0.75	0.86
28	B₂	940	900	7.20	0.20	0.75	0.86
29	B₂	843	807	14.16	0.18	0.75	0.86
30	B₂	494	473	5.21	2.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.525
C2	0.000	-0.785	0.525
H3	0.000	1.351	1.463
H4	0.000	-1.351	1.463
C5	-1.302	0.670	-0.265
C6	1.302	0.670	-0.265
C7	1.302	-0.670	-0.265
C8	-1.302	-0.670	-0.265
H9	-1.950	1.422	-0.715
H10	1.950	1.422	-0.715
H11	1.950	-1.422	-0.715
H12	-1.950	-1.422	-0.715

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5706	1.0956	2.3333	1.5272	1.5272	2.1066	2.1066	2.3968	2.3968	3.1955	3.1955
C2	1.5706		2.3333	1.0956	2.1066	2.1066	1.5272	1.5272	3.1955	3.1955	2.3968	2.3968
H3	1.0956	2.3333		2.7021	2.2684	2.2684	2.9611	2.9611	2.9241	2.9241	4.0292	4.0292
H4	2.3333	1.0956	2.7021		2.9611	2.9611	2.2684	2.2684	4.0292	4.0292	2.9241	2.9241
C5	1.5272	2.1066	2.2684	2.9611		2.6036	2.9284	1.3406	1.0895	3.3677	3.8928	2.2359
C6	1.5272	2.1066	2.2684	2.9611	2.6036		1.3406	2.9284	3.3677	1.0895	2.2359	3.8928
C7	2.1066	1.5272	2.9611	2.2684	2.9284	1.3406		2.6036	3.8928	2.2359	1.0895	3.3677
C8	2.1066	1.5272	2.9611	2.2684	1.3406	2.9284	2.6036		2.2359	3.8928	3.3677	1.0895
H9	2.3968	3.1955	2.9241	4.0292	1.0895	3.3677	3.8928	2.2359		3.9003	4.8269	2.8437
H10	2.3968	3.1955	2.9241	4.0292	3.3677	1.0895	2.2359	3.8928	3.9003		2.8437	4.8269
H11	3.1955	2.3968	4.0292	2.9241	3.8928	2.2359	1.0895	3.3677	4.8269	2.8437		3.9003
H12	3.1955	2.3968	4.0292	2.9241	2.2359	3.8928	3.3677	1.0895	2.8437	4.8269	3.9003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.090	C1	C2	H7	85.681
C1	C2	H8	85.681	C1	C5	H8	94.319
C1	C5	H9	131.964	C1	C6	H7	94.319
C1	C6	H10	131.964	C2	C1	C3	121.090
C2	C1	C5	85.681	C2	C1	C6	85.681
C2	H7	C6	94.319	C2	H7	H11	131.964
C2	H8	C5	94.319	C2	H8	H12	131.964
C3	C1	C5	118.817	C3	C1	C6	118.817
C4	C2	H7	118.817	C4	C2	H8	118.817
C5	C1	C6	116.945	C5	H8	H12	133.617
C6	H7	H11	133.617	H7	C6	H10	133.617
H8	C5	H9	133.617

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.791
2	C	0.791
3	H	-0.497
4	H	-0.497
5	C	0.201
6	C	0.201
7	C	0.201
8	C	0.201
9	H	-0.349
10	H	-0.349
11	H	-0.349
12	H	-0.349

<r²>	118.981
(<r²>)^1/2	10.908

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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