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	hartrees
Energy at 0K	-231.884394
Energy at 298.15K
HF Energy	-231.884394
Nuclear repulsion energy	208.330716

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	3131	3131	9.32	342.16	0.03	0.07
2	A₁	3027	3027	25.25	181.20	0.10	0.19
3	A₁	1578	1578	0.15	67.02	0.01	0.02
4	A₁	1141	1141	4.97	30.01	0.10	0.19
5	A₁	996	996	2.44	8.21	0.63	0.77
6	A₁	924	924	3.10	10.67	0.24	0.38
7	A₁	852	852	0.52	4.10	0.47	0.64
8	A₁	791	791	78.91	3.46	0.02	0.04
9	A₁	378	378	5.07	5.00	0.53	0.69
10	A₂	3097	3097	0.00	193.72	0.75	0.86
11	A₂	1240	1240	0.00	6.27	0.75	0.86
12	A₂	1152	1152	0.00	11.43	0.75	0.86
13	A₂	934	934	0.00	0.86	0.75	0.86
14	A₂	899	899	0.00	1.58	0.75	0.86
15	A₂	762	762	0.00	1.50	0.75	0.86
16	A₂	328	328	0.00	0.74	0.75	0.86
17	B₁	3128	3128	42.54	77.18	0.75	0.86
18	B₁	1551	1551	15.74	0.17	0.75	0.86
19	B₁	1149	1149	0.71	2.38	0.75	0.86
20	B₁	1068	1068	0.31	0.04	0.75	0.86
21	B₁	977	977	0.01	5.64	0.75	0.86
22	B₁	696	696	48.07	1.47	0.75	0.86
23	B₂	3099	3099	28.73	50.39	0.75	0.86
24	B₂	3021	3021	14.42	132.38	0.75	0.86
25	B₂	1255	1255	37.55	0.00	0.75	0.86
26	B₂	1117	1117	6.69	0.14	0.75	0.86
27	B₂	932	932	2.62	1.04	0.75	0.86
28	B₂	899	899	7.39	0.41	0.75	0.86
29	B₂	807	807	11.95	0.30	0.75	0.86
30	B₂	467	467	4.18	2.62	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	1.353	1.464
H4	0.000	-1.353	1.464
C5	-1.304	0.672	-0.265
C6	1.304	0.672	-0.265
C7	1.304	-0.672	-0.265
C8	-1.304	-0.672	-0.265
H9	-1.950	1.428	-0.712
H10	1.950	1.428	-0.712
H11	1.950	-1.428	-0.712
H12	-1.950	-1.428	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5765	1.0974	2.3391	1.5276	1.5276	2.1100	2.1100	2.3953	2.3953	3.1998	3.1998
C2	1.5765		2.3391	1.0974	2.1100	2.1100	1.5276	1.5276	3.1998	3.1998	2.3953	2.3953
H3	1.0974	2.3391		2.7067	2.2697	2.2697	2.9647	2.9647	2.9229	2.9229	4.0338	4.0338
H4	2.3391	1.0974	2.7067		2.9647	2.9647	2.2697	2.2697	4.0338	4.0338	2.9229	2.9229
C5	1.5276	2.1100	2.2697	2.9647		2.6072	2.9331	1.3439	1.0905	3.3701	3.8980	2.2419
C6	1.5276	2.1100	2.2697	2.9647	2.6072		1.3439	2.9331	3.3701	1.0905	2.2419	3.8980
C7	2.1100	1.5276	2.9647	2.2697	2.9331	1.3439		2.6072	3.8980	2.2419	1.0905	3.3701
C8	2.1100	1.5276	2.9647	2.2697	1.3439	2.9331	2.6072		2.2419	3.8980	3.3701	1.0905
H9	2.3953	3.1998	2.9229	4.0338	1.0905	3.3701	3.8980	2.2419		3.9001	4.8335	2.8552
H10	2.3953	3.1998	2.9229	4.0338	3.3701	1.0905	2.2419	3.8980	3.9001		2.8552	4.8335
H11	3.1998	2.3953	4.0338	2.9229	3.8980	2.2419	1.0905	3.3701	4.8335	2.8552		3.9001
H12	3.1998	2.3953	4.0338	2.9229	2.2419	3.8980	3.3701	1.0905	2.8552	4.8335	3.9001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.994	C1	C2	H7	85.634
C1	C2	H8	85.634	C1	C5	H8	94.366
C1	C5	H9	131.665	C1	C6	H7	94.366
C1	C6	H10	131.665	C2	C1	C3	120.994
C2	C1	C5	85.634	C2	C1	C6	85.634
C2	H7	C6	94.366	C2	H7	H11	131.665
C2	H8	C5	94.366	C2	H8	H12	131.665
C3	C1	C5	118.771	C3	C1	C6	118.771
C4	C2	H7	118.771	C4	C2	H8	118.771
C5	C1	C6	117.156	C5	H8	H12	133.863
C6	H7	H11	133.863	H7	C6	H10	133.863
H8	C5	H9	133.863

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.322
2	C	-0.322
3	H	0.072
4	H	0.072
5	C	-0.006
6	C	-0.006
7	C	-0.006
8	C	-0.006
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131

<r²>	119.459
(<r²>)^1/2	10.930

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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