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	hartrees
Energy at 0K	-231.848814
Energy at 298.15K	-231.855014
HF Energy	-231.848814
Nuclear repulsion energy	212.694693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3164	6.75
2	A₁	3148	3129	14.78
3	A₁	3126	3107	0.04
4	A₁	1566	1556	8.65
5	A₁	1372	1364	0.17
6	A₁	1159	1152	3.86
7	A₁	1073	1066	2.56
8	A₁	960	954	0.31
9	A₁	889	883	0.06
10	A₁	740	735	2.17
11	A₁	660	656	6.43
12	A₂	1070	1063	0.00
13	A₂	866	861	0.00
14	A₂	835	830	0.00
15	A₂	750	746	0.00
16	A₂	524	520	0.00
17	B₁	3126	3107	17.96
18	B₁	1074	1068	28.69
19	B₁	946	940	0.03
20	B₁	731	727	87.55
21	B₁	600	597	3.55
22	B₁	488	485	14.97
23	B₂	3158	3139	6.87
24	B₂	3130	3111	23.41
25	B₂	1287	1279	4.93
26	B₂	1220	1213	4.48
27	B₂	1167	1160	2.47
28	B₂	957	951	0.52
29	B₂	836	831	5.79
30	B₂	795	790	9.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.731	0.000	-1.014
C2	-0.731	0.000	-1.014
C3	0.000	1.081	-0.202
C4	0.000	-1.081	-0.202
C5	0.000	0.676	1.256
C6	0.000	-0.676	1.256
H7	1.493	0.000	-1.802
H8	-1.493	0.000	-1.802
H9	0.000	2.123	-0.546
H10	0.000	-2.123	-0.546
H11	0.000	1.363	2.109
H12	0.000	-1.363	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4617	1.5373	1.5373	2.4789	2.4789	1.0956	2.3588	2.2936	2.2936	3.4848	3.4848
C2	1.4617		1.5373	1.5373	2.4789	2.4789	2.3588	1.0956	2.2936	2.2936	3.4848	3.4848
C3	1.5373	1.5373		2.1618	1.5123	2.2829	2.4407	2.4407	1.0973	3.2222	2.3273	3.3627
C4	1.5373	1.5373	2.1618		2.2829	1.5123	2.4407	2.4407	3.2222	1.0973	3.3627	2.3273
C5	2.4789	2.4789	1.5123	2.2829		1.3530	3.4689	3.4689	2.3101	3.3288	1.0947	2.2104
C6	2.4789	2.4789	2.2829	1.5123	1.3530		3.4689	3.4689	3.3288	2.3101	2.2104	1.0947
H7	1.0956	2.3588	2.4407	2.4407	3.4689	3.4689		2.9853	2.8832	2.8832	4.4018	4.4018
H8	2.3588	1.0956	2.4407	2.4407	3.4689	3.4689	2.9853		2.8832	2.8832	4.4018	4.4018
H9	2.2936	2.2936	1.0973	3.2222	2.3101	3.3288	2.8832	2.8832		4.2458	2.7609	4.3811
H10	2.2936	2.2936	3.2222	1.0973	3.3288	2.3101	2.8832	2.8832	4.2458		4.3811	2.7609
H11	3.4848	3.4848	2.3273	3.3627	1.0947	2.2104	4.4018	4.4018	2.7609	4.3811		2.7254
H12	3.4848	3.4848	3.3627	2.3273	2.2104	1.0947	4.4018	4.4018	4.3811	2.7609	2.7254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.613	C1	C2	C4	61.613
C1	C2	H8	134.053	C1	C3	C2	56.774
C1	C3	C5	108.751	C1	C3	H9	120.126
C1	C4	C2	56.774	C1	C4	C6	108.751
C1	C4	H10	120.126	C2	C1	C3	61.613
C2	C1	C4	61.613	C2	C1	H7	134.053
C2	C3	C5	108.751	C2	C3	H9	120.126
C2	C4	C6	108.751	C2	C4	H10	120.126
C3	C1	C4	89.358	C3	C1	H7	135.282
C3	C2	C4	89.358	C3	C2	H8	135.282
C3	C5	C6	105.511	C3	C5	H11	125.672
C4	C1	H7	135.282	C4	C2	H8	135.282
C4	C6	C5	105.511	C4	C6	H12	125.672
C5	C3	H9	123.783	C5	C6	H12	128.817
C6	C4	H10	123.783	C6	C5	H11	128.817

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.675
2	C	0.675
3	C	0.809
4	C	0.809
5	C	0.341
6	C	0.341
7	H	-0.631
8	H	-0.631
9	H	-0.660
10	H	-0.660
11	H	-0.535
12	H	-0.535

<r²>	112.735
(<r²>)^1/2	10.618

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)