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	hartrees
Energy at 0K	-231.899353
Energy at 298.15K
HF Energy	-231.899353
Nuclear repulsion energy	209.410929

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	3225	3095	10.38	285.53	0.04	0.07
2	A₁	3121	2995	40.83	158.98	0.14	0.25
3	A₁	1651	1585	0.14	33.92	0.06	0.10
4	A₁	1196	1148	5.90	20.21	0.16	0.27
5	A₁	1044	1002	1.78	10.48	0.67	0.80
6	A₁	967	928	5.53	9.65	0.29	0.45
7	A₁	892	856	0.04	5.21	0.68	0.81
8	A₁	819	786	85.61	5.02	0.09	0.16
9	A₁	391	375	5.69	10.01	0.62	0.76
10	A₂	3190	3061	0.00	179.40	0.75	0.86
11	A₂	1305	1252	0.00	7.45	0.75	0.86
12	A₂	1208	1159	0.00	10.14	0.75	0.86
13	A₂	974	935	0.00	0.31	0.75	0.86
14	A₂	932	895	0.00	0.79	0.75	0.86
15	A₂	793	761	0.00	2.45	0.75	0.86
16	A₂	340	326	0.00	2.16	0.75	0.86
17	B₁	3222	3092	51.95	70.86	0.75	0.86
18	B₁	1624	1558	9.56	1.71	0.75	0.86
19	B₁	1220	1171	1.43	1.91	0.75	0.86
20	B₁	1109	1064	0.44	0.10	0.75	0.86
21	B₁	1016	975	0.01	7.04	0.75	0.86
22	B₁	721	692	50.53	3.96	0.75	0.86
23	B₂	3191	3062	38.58	47.13	0.75	0.86
24	B₂	3113	2988	18.20	130.57	0.75	0.86
25	B₂	1307	1254	40.64	0.01	0.75	0.86
26	B₂	1169	1122	6.12	0.63	0.75	0.86
27	B₂	966	927	2.48	1.10	0.75	0.86
28	B₂	938	900	8.46	0.51	0.75	0.86
29	B₂	844	810	13.18	1.10	0.75	0.86
30	B₂	492	472	5.66	5.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.520
C2	0.000	-0.782	0.520
H3	0.000	1.341	1.458
H4	0.000	-1.341	1.458
C5	-1.299	0.668	-0.264
C6	1.299	0.668	-0.264
C7	1.299	-0.668	-0.264
C8	-1.299	-0.668	-0.264
H9	-1.944	1.418	-0.709
H10	1.944	1.418	-0.709
H11	1.944	-1.418	-0.709
H12	-1.944	-1.418	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5638	1.0920	2.3210	1.5212	1.5212	2.0981	2.0981	2.3866	2.3866	3.1829	3.1829
C2	1.5638		2.3210	1.0920	2.0981	2.0981	1.5212	1.5212	3.1829	3.1829	2.3866	2.3866
H3	1.0920	2.3210		2.6823	2.2594	2.2594	2.9473	2.9473	2.9127	2.9127	4.0113	4.0113
H4	2.3210	1.0920	2.6823		2.9473	2.9473	2.2594	2.2594	4.0113	4.0113	2.9127	2.9127
C5	1.5212	2.0981	2.2594	2.9473		2.5971	2.9202	1.3353	1.0854	3.3579	3.8810	2.2282
C6	1.5212	2.0981	2.2594	2.9473	2.5971		1.3353	2.9202	3.3579	1.0854	2.2282	3.8810
C7	2.0981	1.5212	2.9473	2.2594	2.9202	1.3353		2.5971	3.8810	2.2282	1.0854	3.3579
C8	2.0981	1.5212	2.9473	2.2594	1.3353	2.9202	2.5971		2.2282	3.8810	3.3579	1.0854
H9	2.3866	3.1829	2.9127	4.0113	1.0854	3.3579	3.8810	2.2282		3.8881	4.8124	2.8358
H10	2.3866	3.1829	2.9127	4.0113	3.3579	1.0854	2.2282	3.8810	3.8881		2.8358	4.8124
H11	3.1829	2.3866	4.0113	2.9127	3.8810	2.2282	1.0854	3.3579	4.8124	2.8358		3.8881
H12	3.1829	2.3866	4.0113	2.9127	2.2282	3.8810	3.3579	1.0854	2.8358	4.8124	3.8881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.806	C1	C2	H7	85.692
C1	C2	H8	85.692	C1	C5	H8	94.308
C1	C5	H9	131.865	C1	C6	H7	94.308
C1	C6	H10	131.865	C2	C1	C3	120.806
C2	C1	C5	85.692	C2	C1	C6	85.692
C2	H7	C6	94.308	C2	H7	H11	131.865
C2	H8	C5	94.308	C2	H8	H12	131.865
C3	C1	C5	118.762	C3	C1	C6	118.762
C4	C2	H7	118.762	C4	C2	H8	118.762
C5	C1	C6	117.218	C5	H8	H12	133.724
C6	H7	H11	133.724	H7	C6	H10	133.724
H8	C5	H9	133.724

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.282
2	C	-0.282
3	H	0.223
4	H	0.223
5	C	-0.162
6	C	-0.162
7	C	-0.162
8	C	-0.162
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192

<r²>	118.124
(<r²>)^1/2	10.868

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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