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	hartrees
Energy at 0K	-231.827174
Energy at 298.15K
HF Energy	-231.827174
Nuclear repulsion energy	207.886429

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	3149	3116	9.03	291.42	0.04	0.07
2	A₁	3039	3008	29.46	149.12	0.13	0.24
3	A₁	1588	1571	0.06	29.43	0.05	0.09
4	A₁	1149	1137	4.30	17.66	0.21	0.35
5	A₁	1000	990	2.70	15.18	0.74	0.85
6	A₁	928	919	2.61	12.14	0.23	0.37
7	A₁	861	852	0.28	6.83	0.69	0.82
8	A₁	799	791	58.84	5.45	0.12	0.21
9	A₁	379	375	2.93	11.85	0.62	0.77
10	A₂	3113	3081	0.00	180.71	0.75	0.86
11	A₂	1241	1228	0.00	5.50	0.75	0.86
12	A₂	1143	1131	0.00	13.76	0.75	0.86
13	A₂	938	928	0.00	0.47	0.75	0.86
14	A₂	888	879	0.00	0.02	0.75	0.86
15	A₂	764	756	0.00	2.91	0.75	0.86
16	A₂	329	325	0.00	2.27	0.75	0.86
17	B₁	3145	3113	47.61	63.30	0.75	0.86
18	B₁	1561	1545	10.92	2.17	0.75	0.86
19	B₁	1153	1141	1.12	4.17	0.75	0.86
20	B₁	1072	1061	0.00	0.05	0.75	0.86
21	B₁	984	973	0.02	8.71	0.75	0.86
22	B₁	706	698	36.06	4.77	0.75	0.86
23	B₂	3114	3082	28.80	46.01	0.75	0.86
24	B₂	3032	3000	15.92	121.46	0.75	0.86
25	B₂	1253	1240	34.22	0.05	0.75	0.86
26	B₂	1111	1100	2.18	0.75	0.75	0.86
27	B₂	926	916	4.66	0.07	0.75	0.86
28	B₂	894	885	5.74	0.45	0.75	0.86
29	B₂	806	798	8.59	2.34	0.75	0.86
30	B₂	471	466	5.34	6.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.523
C2	0.000	-0.788	0.523
H3	0.000	1.356	1.465
H4	0.000	-1.356	1.465
C5	-1.308	0.674	-0.265
C6	1.308	0.674	-0.265
C7	1.308	-0.674	-0.265
C8	-1.308	-0.674	-0.265
H9	-1.954	1.433	-0.711
H10	1.954	1.433	-0.711
H11	1.954	-1.433	-0.711
H12	-1.954	-1.433	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5768	1.0998	2.3419	1.5310	1.5310	2.1138	2.1138	2.3992	2.3992	3.2054	3.2054
C2	1.5768		2.3419	1.0998	2.1138	2.1138	1.5310	1.5310	3.2054	3.2054	2.3992	2.3992
H3	1.0998	2.3419		2.7110	2.2732	2.2732	2.9699	2.9699	2.9257	2.9257	4.0409	4.0409
H4	2.3419	1.0998	2.7110		2.9699	2.9699	2.2732	2.2732	4.0409	4.0409	2.9257	2.9257
C5	1.5310	2.1138	2.2732	2.9699		2.6159	2.9425	1.3473	1.0923	3.3788	3.9086	2.2481
C6	1.5310	2.1138	2.2732	2.9699	2.6159		1.3473	2.9425	3.3788	1.0923	2.2481	3.9086
C7	2.1138	1.5310	2.9699	2.2732	2.9425	1.3473		2.6159	3.9086	2.2481	1.0923	3.3788
C8	2.1138	1.5310	2.9699	2.2732	1.3473	2.9425	2.6159		2.2481	3.9086	3.3788	1.0923
H9	2.3992	3.2054	2.9257	4.0409	1.0923	3.3788	3.9086	2.2481		3.9081	4.8462	2.8657
H10	2.3992	3.2054	2.9257	4.0409	3.3788	1.0923	2.2481	3.9086	3.9081		2.8657	4.8462
H11	3.2054	2.3992	4.0409	2.9257	3.9086	2.2481	1.0923	3.3788	4.8462	2.8657		3.9081
H12	3.2054	2.3992	4.0409	2.9257	2.2481	3.9086	3.3788	1.0923	2.8657	4.8462	3.9081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.039	C1	C2	H7	85.702
C1	C2	H8	85.702	C1	C5	H8	94.298
C1	C5	H9	131.563	C1	C6	H7	94.298
C1	C6	H10	131.563	C2	C1	C3	121.039
C2	C1	C5	85.702	C2	C1	C6	85.702
C2	H7	C6	94.298	C2	H7	H11	131.563
C2	H8	C5	94.298	C2	H8	H12	131.563
C3	C1	C5	118.639	C3	C1	C6	118.639
C4	C2	H7	118.639	C4	C2	H8	118.639
C5	C1	C6	117.374	C5	H8	H12	134.030
C6	H7	H11	134.030	H7	C6	H10	134.030
H8	C5	H9	134.030

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.113
2	C	-0.113
3	H	0.095
4	H	0.095
5	C	-0.094
6	C	-0.094
7	C	-0.094
8	C	-0.094
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.103

<r²>	119.207
(<r²>)^1/2	10.918

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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