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	hartrees
Energy at 0K	-232.172159
Energy at 298.15K	-232.178560
HF Energy	-232.172159
Nuclear repulsion energy	214.218325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3137	11.05
2	A₁	3217	3105	14.52
3	A₁	3186	3075	0.76
4	A₁	1622	1566	4.77
5	A₁	1414	1365	0.39
6	A₁	1202	1160	1.58
7	A₁	1121	1082	1.32
8	A₁	988	953	0.25
9	A₁	918	886	0.01
10	A₁	772	745	2.07
11	A₁	694	669	5.21
12	A₂	1118	1079	0.00
13	A₂	913	881	0.00
14	A₂	892	860	0.00
15	A₂	793	765	0.00
16	A₂	542	523	0.00
17	B₁	3196	3085	18.81
18	B₁	1131	1091	20.14
19	B₁	1002	967	0.07
20	B₁	776	749	76.26
21	B₁	648	626	0.12
22	B₁	511	494	7.32
23	B₂	3223	3110	9.54
24	B₂	3188	3077	32.89
25	B₂	1340	1293	4.89
26	B₂	1267	1223	2.71
27	B₂	1214	1172	2.00
28	B₂	990	955	0.21
29	B₂	861	831	5.09
30	B₂	817	789	8.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.013
C2	-0.724	0.000	-1.013
C3	0.000	1.072	-0.201
C4	0.000	-1.072	-0.201
C5	0.000	0.669	1.252
C6	0.000	-0.669	1.252
H7	1.487	0.000	-1.779
H8	-1.487	0.000	-1.779
H9	0.000	2.102	-0.540
H10	0.000	-2.102	-0.540
H11	0.000	1.353	2.090
H12	0.000	-1.353	2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4480	1.5267	1.5267	2.4701	2.4701	1.0813	2.3398	2.2728	2.2728	3.4610	3.4610
C2	1.4480		1.5267	1.5267	2.4701	2.4701	2.3398	1.0813	2.2728	2.2728	3.4610	3.4610
C3	1.5267	1.5267		2.1432	1.5085	2.2677	2.4183	2.4183	1.0844	3.1915	2.3082	3.3357
C4	1.5267	1.5267	2.1432		2.2677	1.5085	2.4183	2.4183	3.1915	1.0844	3.3357	2.3082
C5	2.4701	2.4701	1.5085	2.2677		1.3377	3.4420	3.4420	2.2947	3.2998	1.0812	2.1883
C6	2.4701	2.4701	2.2677	1.5085	1.3377		3.4420	3.4420	3.2998	2.2947	2.1883	1.0812
H7	1.0813	2.3398	2.4183	2.4183	3.4420	3.4420		2.9735	2.8573	2.8573	4.3598	4.3598
H8	2.3398	1.0813	2.4183	2.4183	3.4420	3.4420	2.9735		2.8573	2.8573	4.3598	4.3598
H9	2.2728	2.2728	1.0844	3.1915	2.2947	3.2998	2.8573	2.8573		4.2037	2.7340	4.3416
H10	2.2728	2.2728	3.1915	1.0844	3.2998	2.2947	2.8573	2.8573	4.2037		4.3416	2.7340
H11	3.4610	3.4610	2.3082	3.3357	1.0812	2.1883	4.3598	4.3598	2.7340	4.3416		2.7059
H12	3.4610	3.4610	3.3357	2.3082	2.1883	1.0812	4.3598	4.3598	4.3416	2.7340	2.7059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.691	C1	C2	C4	61.691
C1	C2	H8	134.861	C1	C3	C2	56.618
C1	C3	C5	108.946	C1	C3	H9	120.065
C1	C4	C2	56.618	C1	C4	C6	108.946
C1	C4	H10	120.065	C2	C1	C3	61.691
C2	C1	C4	61.691	C2	C1	H7	134.861
C2	C3	C5	108.946	C2	C3	H9	120.065
C2	C4	C6	108.946	C2	C4	H10	120.065
C3	C1	C4	89.166	C3	C1	H7	135.331
C3	C2	C4	89.166	C3	C2	H8	135.331
C3	C5	C6	105.487	C3	C5	H11	125.261
C4	C1	H7	135.331	C4	C2	H8	135.331
C4	C6	C5	105.487	C4	C6	H12	125.261
C5	C3	H9	123.676	C5	C6	H12	129.252
C6	C4	H10	123.676	C6	C5	H11	129.252

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.110
2	C	-0.110
3	C	-0.143
4	C	-0.143
5	C	-0.108
6	C	-0.108
7	H	0.130
8	H	0.130
9	H	0.109
10	H	0.109
11	H	0.122
12	H	0.122

<r²>	110.668
(<r²>)^1/2	10.520

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)