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	hartrees
Energy at 0K	-231.935902
Energy at 298.15K	-231.942121
HF Energy	-231.935902
Nuclear repulsion energy	210.850606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3170	11.59
2	A₁	3170	3146	29.20
3	A₁	3146	3122	0.05
4	A₁	1564	1552	3.27
5	A₁	1344	1334	0.03
6	A₁	1162	1153	2.12
7	A₁	1104	1095	2.62
8	A₁	974	966	0.33
9	A₁	865	858	0.01
10	A₁	755	749	7.92
11	A₁	699	694	1.89
12	A₂	1099	1090	0.00
13	A₂	907	900	0.00
14	A₂	870	863	0.00
15	A₂	699	694	0.00
16	A₂	526	522	0.00
17	B₁	3144	3120	22.47
18	B₁	1083	1075	26.86
19	B₁	992	985	0.06
20	B₁	732	726	75.99
21	B₁	603	598	2.05
22	B₁	504	500	10.43
23	B₂	3166	3142	18.13
24	B₂	3148	3124	22.15
25	B₂	1317	1307	5.21
26	B₂	1255	1245	0.21
27	B₂	1153	1144	2.77
28	B₂	959	951	0.09
29	B₂	848	842	0.40
30	B₂	803	797	13.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-1.033
C2	-0.738	0.000	-1.033
C3	0.000	1.096	-0.198
C4	0.000	-1.096	-0.198
C5	0.000	0.679	1.266
C6	0.000	-0.679	1.266
H7	1.516	0.000	-1.795
H8	-1.516	0.000	-1.795
H9	0.000	2.135	-0.528
H10	0.000	-2.135	-0.528
H11	0.000	1.364	2.112
H12	0.000	-1.364	2.112

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4761	1.5630	1.5630	2.5085	2.5085	1.0883	2.3789	2.3147	2.3147	3.5071	3.5071
C2	1.4761		1.5630	1.5630	2.5085	2.5085	2.3789	1.0883	2.3147	2.3147	3.5071	3.5071
C3	1.5630	1.5630		2.1915	1.5223	2.3005	2.4591	2.4591	1.0903	3.2475	2.3258	3.3745
C4	1.5630	1.5630	2.1915		2.3005	1.5223	2.4591	2.4591	3.2475	1.0903	3.3745	2.3258
C5	2.5085	2.5085	1.5223	2.3005		1.3575	3.4823	3.4823	2.3106	3.3370	1.0888	2.2110
C6	2.5085	2.5085	2.3005	1.5223	1.3575		3.4823	3.4823	3.3370	2.3106	2.2110	1.0888
H7	1.0883	2.3789	2.4591	2.4591	3.4823	3.4823		3.0314	2.9085	2.9085	4.4070	4.4070
H8	2.3789	1.0883	2.4591	2.4591	3.4823	3.4823	3.0314		2.9085	2.9085	4.4070	4.4070
H9	2.3147	2.3147	1.0903	3.2475	2.3106	3.3370	2.9085	2.9085		4.2698	2.7506	4.3832
H10	2.3147	2.3147	3.2475	1.0903	3.3370	2.3106	2.9085	2.9085	4.2698		4.3832	2.7506
H11	3.5071	3.5071	2.3258	3.3745	1.0888	2.2110	4.4070	4.4070	2.7506	4.3832		2.7278
H12	3.5071	3.5071	3.3745	2.3258	2.2110	1.0888	4.4070	4.4070	4.3832	2.7506	2.7278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.823	C1	C2	C4	61.823
C1	C2	H8	135.606	C1	C3	C2	56.353
C1	C3	C5	108.781	C1	C3	H9	120.424
C1	C4	C2	56.353	C1	C4	C6	108.781
C1	C4	H10	120.424	C2	C1	C3	61.823
C2	C1	C4	61.823	C2	C1	H7	135.606
C2	C3	C5	108.781	C2	C3	H9	120.424
C2	C4	C6	108.781	C2	C4	H10	120.424
C3	C1	C4	89.019	C3	C1	H7	135.338
C3	C2	C4	89.019	C3	C2	H8	135.338
C3	C5	C6	105.897	C3	C5	H11	125.109
C4	C1	H7	135.338	C4	C2	H8	135.338
C4	C6	C5	105.897	C4	C6	H12	125.109
C5	C3	H9	123.516	C5	C6	H12	128.993
C6	C4	H10	123.516	C6	C5	H11	128.993

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: BLYP/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	-0.050
2	C	-0.050
3	C	-0.235
4	C	-0.235
5	C	-0.019
6	C	-0.019
7	H	0.105
8	H	0.105
9	H	0.102
10	H	0.102
11	H	0.098
12	H	0.098

<r²>	113.732
(<r²>)^1/2	10.665

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)