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	hartrees
Energy at 0K	-232.030876
Energy at 298.15K
HF Energy	-232.030876
Nuclear repulsion energy	208.077650

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	3153	3107	10.69	327.10	0.03	0.07
2	A₁	3056	3012	36.30	171.58	0.12	0.22
3	A₁	1584	1561	0.08	45.50	0.02	0.05
4	A₁	1148	1132	4.48	25.50	0.14	0.24
5	A₁	1005	991	3.03	9.18	0.72	0.84
6	A₁	917	903	4.64	9.66	0.21	0.35
7	A₁	843	831	0.27	4.72	0.71	0.83
8	A₁	790	779	77.75	6.27	0.05	0.09
9	A₁	381	376	5.20	8.54	0.57	0.73
10	A₂	3119	3074	0.00	192.43	0.75	0.86
11	A₂	1248	1230	0.00	4.70	0.75	0.86
12	A₂	1172	1155	0.00	12.67	0.75	0.86
13	A₂	927	913	0.00	0.79	0.75	0.86
14	A₂	896	883	0.00	1.45	0.75	0.86
15	A₂	786	775	0.00	2.70	0.75	0.86
16	A₂	334	329	0.00	1.72	0.75	0.86
17	B₁	3149	3104	53.18	73.29	0.75	0.86
18	B₁	1558	1536	15.15	0.98	0.75	0.86
19	B₁	1168	1152	1.23	2.96	0.75	0.86
20	B₁	1073	1058	0.29	0.18	0.75	0.86
21	B₁	970	956	0.22	6.47	0.75	0.86
22	B₁	695	685	49.01	3.07	0.75	0.86
23	B₂	3121	3076	36.28	51.87	0.75	0.86
24	B₂	3050	3006	19.22	134.09	0.75	0.86
25	B₂	1266	1248	37.64	0.04	0.75	0.86
26	B₂	1129	1113	6.66	0.32	0.75	0.86
27	B₂	940	926	7.20	0.11	0.75	0.86
28	B₂	918	905	0.92	0.96	0.75	0.86
29	B₂	806	795	12.33	1.06	0.75	0.86
30	B₂	476	469	4.61	3.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.523
C2	0.000	-0.791	0.523
H3	0.000	1.354	1.461
H4	0.000	-1.354	1.461
C5	-1.308	0.671	-0.265
C6	1.308	0.671	-0.265
C7	1.308	-0.671	-0.265
C8	-1.308	-0.671	-0.265
H9	-1.953	1.424	-0.711
H10	1.953	1.424	-0.711
H11	1.953	-1.424	-0.711
H12	-1.953	-1.424	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5821	1.0934	2.3406	1.5317	1.5317	2.1143	2.1143	2.3955	2.3955	3.2006	3.2006
C2	1.5821		2.3406	1.0934	2.1143	2.1143	1.5317	1.5317	3.2006	3.2006	2.3955	2.3955
H3	1.0934	2.3406		2.7071	2.2701	2.2701	2.9645	2.9645	2.9216	2.9216	4.0306	4.0306
H4	2.3406	1.0934	2.7071		2.9645	2.9645	2.2701	2.2701	4.0306	4.0306	2.9216	2.9216
C5	1.5317	2.1143	2.2701	2.9645		2.6162	2.9407	1.3428	1.0870	3.3766	3.9020	2.2374
C6	1.5317	2.1143	2.2701	2.9645	2.6162		1.3428	2.9407	3.3766	1.0870	2.2374	3.9020
C7	2.1143	1.5317	2.9645	2.2701	2.9407	1.3428		2.6162	3.9020	2.2374	1.0870	3.3766
C8	2.1143	1.5317	2.9645	2.2701	1.3428	2.9407	2.6162		2.2374	3.9020	3.3766	1.0870
H9	2.3955	3.2006	2.9216	4.0306	1.0870	3.3766	3.9020	2.2374		3.9063	4.8343	2.8479
H10	2.3955	3.2006	2.9216	4.0306	3.3766	1.0870	2.2374	3.9020	3.9063		2.8479	4.8343
H11	3.2006	2.3955	4.0306	2.9216	3.9020	2.2374	1.0870	3.3766	4.8343	2.8479		3.9063
H12	3.2006	2.3955	4.0306	2.9216	2.2374	3.9020	3.3766	1.0870	2.8479	4.8343	3.9063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.960	C1	C2	H7	85.520
C1	C2	H8	85.520	C1	C5	H8	94.480
C1	C5	H9	131.596	C1	C6	H7	94.480
C1	C6	H10	131.596	C2	C1	C3	120.960
C2	C1	C5	85.520	C2	C1	C6	85.520
C2	H7	C6	94.480	C2	H7	H11	131.596
C2	H8	C5	94.480	C2	H8	H12	131.596
C3	C1	C5	118.765	C3	C1	C6	118.765
C4	C2	H7	118.765	C4	C2	H8	118.765
C5	C1	C6	117.309	C5	H8	H12	133.813
C6	H7	H11	133.813	H7	C6	H10	133.813
H8	C5	H9	133.813

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

using model chemistry: B97D3/TZVP

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	-0.083
2	C	-0.083
3	H	0.138
4	H	0.138
5	C	-0.131
6	C	-0.131
7	C	-0.131
8	C	-0.131
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104

<r²>	119.598
(<r²>)^1/2	10.936

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

using model chemistry: B97D3/TZVP

States and conformations

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