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	hartrees
Energy at 0K	-232.191213
Energy at 298.15K
HF Energy	-232.191213
Nuclear repulsion energy	208.807479

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	3210	3093	7.74	298.97	0.03	0.07
2	A₁	3104	2990	29.45	163.48	0.12	0.21
3	A₁	1626	1566	0.13	44.72	0.03	0.06
4	A₁	1176	1133	4.91	25.39	0.14	0.25
5	A₁	1037	999	2.74	8.74	0.68	0.81
6	A₁	940	906	8.66	9.71	0.22	0.36
7	A₁	863	831	0.17	4.97	0.69	0.82
8	A₁	813	783	79.95	6.79	0.04	0.08
9	A₁	391	377	5.16	7.66	0.56	0.72
10	A₂	3178	3061	0.00	172.09	0.75	0.86
11	A₂	1287	1240	0.00	4.75	0.75	0.86
12	A₂	1207	1163	0.00	11.66	0.75	0.86
13	A₂	955	920	0.00	0.07	0.75	0.86
14	A₂	935	901	0.00	2.02	0.75	0.86
15	A₂	792	763	0.00	2.83	0.75	0.86
16	A₂	341	328	0.00	1.76	0.75	0.86
17	B₁	3207	3090	37.63	65.38	0.75	0.86
18	B₁	1599	1541	13.18	0.71	0.75	0.86
19	B₁	1206	1162	1.65	2.00	0.75	0.86
20	B₁	1099	1059	0.43	0.08	0.75	0.86
21	B₁	992	956	0.40	6.79	0.75	0.86
22	B₁	722	696	48.60	2.70	0.75	0.86
23	B₂	3179	3063	24.66	47.49	0.75	0.86
24	B₂	3097	2984	16.43	123.61	0.75	0.86
25	B₂	1301	1253	38.16	0.02	0.75	0.86
26	B₂	1164	1122	7.45	0.34	0.75	0.86
27	B₂	970	934	2.93	1.10	0.75	0.86
28	B₂	940	906	6.22	0.36	0.75	0.86
29	B₂	831	800	11.71	0.97	0.75	0.86
30	B₂	489	471	5.18	3.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.521
C2	0.000	-0.788	0.521
H3	0.000	1.351	1.453
H4	0.000	-1.351	1.453
C5	-1.305	0.668	-0.264
C6	1.305	0.668	-0.264
C7	1.305	-0.668	-0.264
C8	-1.305	-0.668	-0.264
H9	-1.952	1.415	-0.705
H10	1.952	1.415	-0.705
H11	1.952	-1.415	-0.705
H12	-1.952	-1.415	-0.705

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5753	1.0893	2.3332	1.5280	1.5280	2.1067	2.1067	2.3891	2.3891	3.1886	3.1886
C2	1.5753		2.3332	1.0893	2.1067	2.1067	1.5280	1.5280	3.1886	3.1886	2.3891	2.3891
H3	1.0893	2.3332		2.7026	2.2630	2.2630	2.9546	2.9546	2.9107	2.9107	4.0153	4.0153
H4	2.3332	1.0893	2.7026		2.9546	2.9546	2.2630	2.2630	4.0153	4.0153	2.9107	2.9107
C5	1.5280	2.1067	2.2630	2.9546		2.6104	2.9320	1.3352	1.0825	3.3710	3.8914	2.2252
C6	1.5280	2.1067	2.2630	2.9546	2.6104		1.3352	2.9320	3.3710	1.0825	2.2252	3.8914
C7	2.1067	1.5280	2.9546	2.2630	2.9320	1.3352		2.6104	3.8914	2.2252	1.0825	3.3710
C8	2.1067	1.5280	2.9546	2.2630	1.3352	2.9320	2.6104		2.2252	3.8914	3.3710	1.0825
H9	2.3891	3.1886	2.9107	4.0153	1.0825	3.3710	3.8914	2.2252		3.9044	4.8226	2.8308
H10	2.3891	3.1886	2.9107	4.0153	3.3710	1.0825	2.2252	3.8914	3.9044		2.8308	4.8226
H11	3.1886	2.3891	4.0153	2.9107	3.8914	2.2252	1.0825	3.3710	4.8226	2.8308		3.9044
H12	3.1886	2.3891	4.0153	2.9107	2.2252	3.8914	3.3710	1.0825	2.8308	4.8226	3.9044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.163	C1	C2	H7	85.494
C1	C2	H8	85.494	C1	C5	H8	94.506
C1	C5	H9	131.715	C1	C6	H7	94.506
C1	C6	H10	131.715	C2	C1	C3	121.163
C2	C1	C5	85.494	C2	C1	C6	85.494
C2	H7	C6	94.506	C2	H7	H11	131.715
C2	H8	C5	94.506	C2	H8	H12	131.715
C3	C1	C5	118.718	C3	C1	C6	118.718
C4	C2	H7	118.718	C4	C2	H8	118.718
C5	C1	C6	117.338	C5	H8	H12	133.692
C6	H7	H11	133.692	H7	C6	H10	133.692
H8	C5	H9	133.692

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

using model chemistry: B3LYPultrafine/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	-0.133
2	C	-0.133
3	H	0.152
4	H	0.152
5	C	-0.133
6	C	-0.133
7	C	-0.133
8	C	-0.133
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	119.101
(<r²>)^1/2	10.913

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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