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	hartrees
Energy at 0K	-229.257091
Energy at 298.15K	-229.263458
HF Energy	-229.257091
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3570	3570	1.61
2	A₁	3551	3551	10.53
3	A₁	3513	3513	2.76
4	A₁	1796	1796	0.20
5	A₁	1541	1541	0.02
6	A₁	1286	1286	0.05
7	A₁	1200	1200	0.07
8	A₁	1069	1069	1.03
9	A₁	1035	1035	0.02
10	A₁	852	852	1.36
11	A₁	804	804	2.69
12	A₂	1211	1211	0.00
13	A₂	1027	1027	0.00
14	A₂	991	991	0.00
15	A₂	922	922	0.00
16	A₂	575	575	0.00
17	B₁	3519	3519	16.27
18	B₁	1273	1273	11.37
19	B₁	1096	1096	0.12
20	B₁	862	862	34.41
21	B₁	749	749	1.79
22	B₁	544	544	4.30
23	B₂	3531	3531	23.24
24	B₂	3512	3512	0.26
25	B₂	1465	1465	4.93
26	B₂	1404	1404	2.19
27	B₂	1312	1312	0.14
28	B₂	1057	1057	0.41
29	B₂	917	917	1.03
30	B₂	881	881	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	0.000	-1.028
C2	-0.736	0.000	-1.028
C3	0.000	1.080	-0.203
C4	0.000	-1.080	-0.203
C5	0.000	0.669	1.267
C6	0.000	-0.669	1.267
H7	1.523	0.000	-1.786
H8	-1.523	0.000	-1.786
H9	0.000	2.126	-0.532
H10	0.000	-2.126	-0.532
H11	0.000	1.367	2.107
H12	0.000	-1.367	2.107

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4719	1.5458	1.5458	2.5012	2.5012	1.0924	2.3823	2.3036	2.3036	3.4988	3.4988
C2	1.4719		1.5458	1.5458	2.5012	2.5012	2.3823	1.0924	2.3036	2.3036	3.4988	3.4988
C3	1.5458	1.5458		2.1604	1.5262	2.2848	2.4477	2.4477	1.0961	3.2228	2.3282	3.3654
C4	1.5458	1.5458	2.1604		2.2848	1.5262	2.4477	2.4477	3.2228	1.0961	3.3654	2.3282
C5	2.5012	2.5012	1.5262	2.2848		1.3382	3.4765	3.4765	2.3146	3.3237	1.0924	2.2026
C6	2.5012	2.5012	2.2848	1.5262	1.3382		3.4765	3.4765	3.3237	2.3146	2.2026	1.0924
H7	1.0924	2.3823	2.4477	2.4477	3.4765	3.4765		3.0453	2.9000	2.9000	4.3984	4.3984
H8	2.3823	1.0924	2.4477	2.4477	3.4765	3.4765	3.0453		2.9000	2.9000	4.3984	4.3984
H9	2.3036	2.3036	1.0961	3.2228	2.3146	3.3237	2.9000	2.9000		4.2516	2.7464	4.3777
H10	2.3036	2.3036	3.2228	1.0961	3.3237	2.3146	2.9000	2.9000	4.2516		4.3777	2.7464
H11	3.4988	3.4988	2.3282	3.3654	1.0924	2.2026	4.3984	4.3984	2.7464	4.3777		2.7334
H12	3.4988	3.4988	3.3654	2.3282	2.2026	1.0924	4.3984	4.3984	4.3777	2.7464	2.7334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.569	C1	C2	C4	61.569
C1	C2	H8	136.071	C1	C3	C2	56.862
C1	C3	C5	109.019	C1	C3	H9	120.422
C1	C4	C2	56.862	C1	C4	C6	109.019
C1	C4	H10	120.422	C2	C1	C3	61.569
C2	C1	C4	61.569	C2	C1	H7	136.071
C2	C3	C5	109.019	C2	C3	H9	120.422
C2	C4	C6	109.019	C2	C4	H10	120.422
C3	C1	C4	88.663	C3	C1	H7	135.500
C3	C2	C4	88.663	C3	C2	H8	135.500
C3	C5	C6	105.626	C3	C5	H11	124.687
C4	C1	H7	135.500	C4	C2	H8	135.500
C4	C6	C5	105.626	C4	C6	H12	124.687
C5	C3	H9	123.093	C5	C6	H12	129.687
C6	C4	H10	123.093	C6	C5	H11	129.687

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/STO-3G

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	-0.104
2	C	-0.104
3	C	-0.069
4	C	-0.069
5	C	-0.086
6	C	-0.086
7	H	0.095
8	H	0.095
9	H	0.083
10	H	0.083
11	H	0.080
12	H	0.080

<r²>	111.600
(<r²>)^1/2	10.564

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)