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	hartrees
Energy at 0K	-232.114261
Energy at 298.15K
HF Energy	-232.114261
Nuclear repulsion energy	208.353134

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	3224	3089	9.80	278.24	0.04	0.07
2	A₁	3112	2981	41.15	146.37	0.15	0.26
3	A₁	1648	1579	0.05	26.33	0.06	0.11
4	A₁	1191	1141	3.92	17.94	0.24	0.38
5	A₁	1046	1002	2.56	17.12	0.74	0.85
6	A₁	950	910	6.62	11.71	0.26	0.42
7	A₁	878	841	0.10	6.90	0.74	0.85
8	A₁	817	783	62.91	6.34	0.14	0.25
9	A₁	392	376	3.29	13.26	0.64	0.78
10	A₂	3191	3057	0.00	174.35	0.75	0.86
11	A₂	1304	1249	0.00	5.99	0.75	0.86
12	A₂	1218	1167	0.00	13.36	0.75	0.86
13	A₂	962	922	0.00	0.41	0.75	0.86
14	A₂	930	891	0.00	0.11	0.75	0.86
15	A₂	791	758	0.00	3.66	0.75	0.86
16	A₂	340	325	0.00	2.83	0.75	0.86
17	B₁	3221	3086	55.58	60.21	0.75	0.86
18	B₁	1621	1553	10.04	2.18	0.75	0.86
19	B₁	1227	1176	2.57	4.25	0.75	0.86
20	B₁	1109	1063	0.00	0.13	0.75	0.86
21	B₁	1006	964	0.35	9.67	0.75	0.86
22	B₁	725	695	36.92	5.47	0.75	0.86
23	B₂	3192	3058	35.14	45.73	0.75	0.86
24	B₂	3104	2974	20.57	122.27	0.75	0.86
25	B₂	1312	1257	33.12	0.03	0.75	0.86
26	B₂	1174	1125	4.30	0.94	0.75	0.86
27	B₂	964	923	4.77	0.35	0.75	0.86
28	B₂	936	897	5.51	0.36	0.75	0.86
29	B₂	836	801	7.67	2.63	0.75	0.86
30	B₂	492	472	6.16	6.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.521
C2	0.000	-0.787	0.521
H3	0.000	1.351	1.458
H4	0.000	-1.351	1.458
C5	-1.309	0.670	-0.264
C6	1.309	0.670	-0.264
C7	1.309	-0.670	-0.264
C8	-1.309	-0.670	-0.264
H9	-1.956	1.421	-0.708
H10	1.956	1.421	-0.708
H11	1.956	-1.421	-0.708
H12	-1.956	-1.421	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5737	1.0939	2.3342	1.5304	1.5304	2.1096	2.1096	2.3955	2.3955	3.1956	3.1956
C2	1.5737		2.3342	1.0939	2.1096	2.1096	1.5304	1.5304	3.1956	3.1956	2.3955	2.3955
H3	1.0939	2.3342		2.7020	2.2673	2.2673	2.9599	2.9599	2.9191	2.9191	4.0251	4.0251
H4	2.3342	1.0939	2.7020		2.9599	2.9599	2.2673	2.2673	4.0251	4.0251	2.9191	2.9191
C5	1.5304	2.1096	2.2673	2.9599		2.6178	2.9408	1.3399	1.0867	3.3799	3.9029	2.2337
C6	1.5304	2.1096	2.2673	2.9599	2.6178		1.3399	2.9408	3.3799	1.0867	2.2337	3.9029
C7	2.1096	1.5304	2.9599	2.2673	2.9408	1.3399		2.6178	3.9029	2.2337	1.0867	3.3799
C8	2.1096	1.5304	2.9599	2.2673	1.3399	2.9408	2.6178		2.2337	3.9029	3.3799	1.0867
H9	2.3955	3.1956	2.9191	4.0251	1.0867	3.3799	3.9029	2.2337		3.9128	4.8364	2.8427
H10	2.3955	3.1956	2.9191	4.0251	3.3799	1.0867	2.2337	3.9029	3.9128		2.8427	4.8364
H11	3.1956	2.3955	4.0251	2.9191	3.9029	2.2337	1.0867	3.3799	4.8364	2.8427		3.9128
H12	3.1956	2.3955	4.0251	2.9191	2.2337	3.9029	3.3799	1.0867	2.8427	4.8364	3.9128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.046	C1	C2	H7	85.619
C1	C2	H8	85.619	C1	C5	H8	94.381
C1	C5	H9	131.768	C1	C6	H7	94.381
C1	C6	H10	131.768	C2	C1	C3	121.046
C2	C1	C5	85.619	C2	C1	C6	85.619
C2	H7	C6	94.381	C2	H7	H11	131.768
C2	H8	C5	94.381	C2	H8	H12	131.768
C3	C1	C5	118.586	C3	C1	C6	118.586
C4	C2	H7	118.586	C4	C2	H8	118.586
C5	C1	C6	117.582	C5	H8	H12	133.748
C6	H7	H11	133.748	H7	C6	H10	133.748
H8	C5	H9	133.748

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

using model chemistry: B3LYPultrafine/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	-0.186
2	C	-0.186
3	H	0.142
4	H	0.142
5	C	-0.102
6	C	-0.102
7	C	-0.102
8	C	-0.102
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	118.970
(<r²>)^1/2	10.907

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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