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	hartrees
Energy at 0K	-231.878421
Energy at 298.15K	-231.884884
HF Energy	-231.878421
Nuclear repulsion energy	214.810601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3135	7.79
2	A₁	3258	3109	9.55
3	A₁	3222	3075	1.11
4	A₁	1661	1585	3.37
5	A₁	1450	1383	0.06
6	A₁	1223	1167	1.71
7	A₁	1129	1077	1.84
8	A₁	1004	958	0.35
9	A₁	942	899	0.00
10	A₁	783	748	2.08
11	A₁	708	676	6.30
12	A₂	1135	1083	0.00
13	A₂	924	881	0.00
14	A₂	902	860	0.00
15	A₂	817	779	0.00
16	A₂	549	524	0.00
17	B₁	3239	3091	13.30
18	B₁	1144	1092	22.29
19	B₁	1012	966	0.27
20	B₁	788	752	84.66
21	B₁	653	623	1.06
22	B₁	520	496	11.03
23	B₂	3260	3111	5.01
24	B₂	3224	3077	24.55
25	B₂	1360	1298	4.70
26	B₂	1297	1237	3.88
27	B₂	1237	1181	1.37
28	B₂	1005	959	0.08
29	B₂	875	835	6.88
30	B₂	831	793	8.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.007
C2	-0.721	0.000	-1.007
C3	0.000	1.068	-0.203
C4	0.000	-1.068	-0.203
C5	0.000	0.668	1.248
C6	0.000	-0.668	1.248
H7	1.481	0.000	-1.779
H8	-1.481	0.000	-1.779
H9	0.000	2.099	-0.541
H10	0.000	-2.099	-0.541
H11	0.000	1.349	2.090
H12	0.000	-1.349	2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4428	1.5194	1.5194	2.4607	2.4607	1.0827	2.3338	2.2682	2.2682	3.4542	3.4542
C2	1.4428		1.5194	1.5194	2.4607	2.4607	2.3338	1.0827	2.2682	2.2682	3.4542	3.4542
C3	1.5194	1.5194		2.1359	1.5050	2.2625	2.4121	2.4121	1.0855	3.1853	2.3094	3.3310
C4	1.5194	1.5194	2.1359		2.2625	1.5050	2.4121	2.4121	3.1853	1.0855	3.3310	2.3094
C5	2.4607	2.4607	1.5050	2.2625		1.3362	3.4355	3.4355	2.2914	3.2955	1.0822	2.1853
C6	2.4607	2.4607	2.2625	1.5050	1.3362		3.4355	3.4355	3.2955	2.2914	2.1853	1.0822
H7	1.0827	2.3338	2.4121	2.4121	3.4355	3.4355		2.9626	2.8518	2.8518	4.3562	4.3562
H8	2.3338	1.0827	2.4121	2.4121	3.4355	3.4355	2.9626		2.8518	2.8518	4.3562	4.3562
H9	2.2682	2.2682	1.0855	3.1853	2.2914	3.2955	2.8518	2.8518		4.1986	2.7357	4.3371
H10	2.2682	2.2682	3.1853	1.0855	3.2955	2.2914	2.8518	2.8518	4.1986		4.3371	2.7357
H11	3.4542	3.4542	2.3094	3.3310	1.0822	2.1853	4.3562	4.3562	2.7357	4.3371		2.6976
H12	3.4542	3.4542	3.3310	2.3094	2.1853	1.0822	4.3562	4.3562	4.3371	2.7357	2.6976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.653	C1	C2	C4	61.653
C1	C2	H8	134.577	C1	C3	C2	56.694
C1	C3	C5	108.898	C1	C3	H9	120.176
C1	C4	C2	56.694	C1	C4	C6	108.898
C1	C4	H10	120.176	C2	C1	C3	61.653
C2	C1	C4	61.653	C2	C1	H7	134.577
C2	C3	C5	108.898	C2	C3	H9	120.176
C2	C4	C6	108.898	C2	C4	H10	120.176
C3	C1	C4	89.315	C3	C1	H7	135.278
C3	C2	C4	89.315	C3	C2	H8	135.278
C3	C5	C6	105.406	C3	C5	H11	125.617
C4	C1	H7	135.278	C4	C2	H8	135.278
C4	C6	C5	105.406	C4	C6	H12	125.617
C5	C3	H9	123.576	C5	C6	H12	128.976
C6	C4	H10	123.576	C6	C5	H11	128.976

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HSEh1PBE/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	-0.076
2	C	-0.076
3	C	-0.217
4	C	-0.217
5	C	-0.073
6	C	-0.073
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124
11	H	0.118
12	H	0.118

<r²>	110.177
(<r²>)^1/2	10.497

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)