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	hartrees
Energy at 0K	-230.643997
Energy at 298.15K	-230.650807
HF Energy	-230.643997
Nuclear repulsion energy	216.055260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3386	3076	5.94
2	A₁	3375	3066	9.05
3	A₁	3325	3021	2.49
4	A₁	1756	1595	11.97
5	A₁	1531	1391	0.83
6	A₁	1287	1169	4.28
7	A₁	1209	1099	2.09
8	A₁	1058	961	0.00
9	A₁	981	892	0.60
10	A₁	837	760	5.14
11	A₁	770	700	3.62
12	A₂	1239	1126	0.00
13	A₂	1051	955	0.00
14	A₂	996	905	0.00
15	A₂	868	789	0.00
16	A₂	584	531	0.00
17	B₁	3356	3049	9.78
18	B₁	1241	1127	22.92
19	B₁	1120	1018	0.83
20	B₁	843	766	118.93
21	B₁	720	655	0.35
22	B₁	551	501	12.92
23	B₂	3359	3052	8.72
24	B₂	3325	3021	33.62
25	B₂	1461	1328	7.31
26	B₂	1392	1265	2.53
27	B₂	1324	1203	2.11
28	B₂	1063	966	0.06
29	B₂	919	835	4.47
30	B₂	884	804	12.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.715	0.000	-1.005
C2	-0.715	0.000	-1.005
C3	0.000	1.064	-0.206
C4	0.000	-1.064	-0.206
C5	0.000	0.659	1.247
C6	0.000	-0.659	1.247
H7	1.475	0.000	-1.758
H8	-1.475	0.000	-1.758
H9	0.000	2.086	-0.533
H10	0.000	-2.086	-0.533
H11	0.000	1.331	2.079
H12	0.000	-1.331	2.079

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4301	1.5103	1.5103	2.4526	2.4526	1.0695	2.3158	2.2551	2.2551	3.4348	3.4348
C2	1.4301		1.5103	1.5103	2.4526	2.4526	2.3158	1.0695	2.2551	2.2551	3.4348	3.4348
C3	1.5103	1.5103		2.1274	1.5082	2.2534	2.3904	2.3904	1.0730	3.1665	2.3013	3.3106
C4	1.5103	1.5103	2.1274		2.2534	1.5082	2.3904	2.3904	3.1665	1.0730	3.3106	2.3013
C5	2.4526	2.4526	1.5082	2.2534		1.3176	3.4109	3.4109	2.2808	3.2709	1.0704	2.1572
C6	2.4526	2.4526	2.2534	1.5082	1.3176		3.4109	3.4109	3.2709	2.2808	2.1572	1.0704
H7	1.0695	2.3158	2.3904	2.3904	3.4109	3.4109		2.9502	2.8332	2.8332	4.3209	4.3209
H8	2.3158	1.0695	2.3904	2.3904	3.4109	3.4109	2.9502		2.8332	2.8332	4.3209	4.3209
H9	2.2551	2.2551	1.0730	3.1665	2.2808	3.2709	2.8332	2.8332		4.1718	2.7190	4.3010
H10	2.2551	2.2551	3.1665	1.0730	3.2709	2.2808	2.8332	2.8332	4.1718		4.3010	2.7190
H11	3.4348	3.4348	2.3013	3.3106	1.0704	2.1572	4.3209	4.3209	2.7190	4.3010		2.6622
H12	3.4348	3.4348	3.3106	2.3013	2.1572	1.0704	4.3209	4.3209	4.3010	2.7190	2.6622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.741	C1	C2	C4	61.741
C1	C2	H8	135.290	C1	C3	C2	56.517
C1	C3	C5	108.689	C1	C3	H9	120.669
C1	C4	C2	56.517	C1	C4	C6	108.689
C1	C4	H10	120.669	C2	C1	C3	61.741
C2	C1	C4	61.741	C2	C1	H7	135.290
C2	C3	C5	108.689	C2	C3	H9	120.669
C2	C4	C6	108.689	C2	C4	H10	120.669
C3	C1	C4	89.549	C3	C1	H7	135.120
C3	C2	C4	89.549	C3	C2	H8	135.120
C3	C5	C6	105.574	C3	C5	H11	125.517
C4	C1	H7	135.120	C4	C2	H8	135.120
C4	C6	C5	105.574	C4	C6	H12	125.517
C5	C3	H9	123.280	C5	C6	H12	128.910
C6	C4	H10	123.280	C6	C5	H11	128.910

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HF/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	-0.090
2	C	-0.090
3	C	-0.076
4	C	-0.076
5	C	-0.242
6	C	-0.242
7	H	0.151
8	H	0.151
9	H	0.110
10	H	0.110
11	H	0.146
12	H	0.146

<r²>	109.947
(<r²>)^1/2	10.486

All results from a given calculation for C6H6 (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)