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	hartrees
Energy at 0K	-232.084506
Energy at 298.15K	-232.090971
HF Energy	-232.084506
Nuclear repulsion energy	214.885230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3265	3.64
2	A₁	3231	3231	2.38
3	A₁	3210	3210	0.83
4	A₁	1647	1647	4.56
5	A₁	1441	1441	0.09
6	A₁	1212	1212	3.11
7	A₁	1120	1120	2.40
8	A₁	994	994	0.29
9	A₁	934	934	0.08
10	A₁	776	776	1.20
11	A₁	682	682	7.77
12	A₂	1118	1118	0.00
13	A₂	938	938	0.00
14	A₂	902	902	0.00
15	A₂	828	828	0.00
16	A₂	549	549	0.00
17	B₁	3213	3213	3.45
18	B₁	1138	1138	24.19
19	B₁	997	997	0.21
20	B₁	791	791	105.70
21	B₁	661	661	2.48
22	B₁	513	513	13.71
23	B₂	3240	3240	1.80
24	B₂	3213	3213	15.89
25	B₂	1345	1345	6.19
26	B₂	1286	1286	4.29
27	B₂	1224	1224	1.08
28	B₂	991	991	0.15
29	B₂	864	864	6.34
30	B₂	830	830	11.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.005
C2	-0.722	0.000	-1.005
C3	0.000	1.069	-0.205
C4	0.000	-1.069	-0.205
C5	0.000	0.666	1.250
C6	0.000	-0.666	1.250
H7	1.474	0.000	-1.779
H8	-1.474	0.000	-1.779
H9	0.000	2.097	-0.545
H10	0.000	-2.097	-0.545
H11	0.000	1.344	2.089
H12	0.000	-1.344	2.089

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4443	1.5183	1.5183	2.4597	2.4597	1.0790	2.3285	2.2648	2.2648	3.4505	3.4505
C2	1.4443		1.5183	1.5183	2.4597	2.4597	2.3285	1.0790	2.2648	2.2648	3.4505	3.4505
C3	1.5183	1.5183		2.1387	1.5097	2.2643	2.4072	2.4072	1.0820	3.1841	2.3109	3.3302
C4	1.5183	1.5183	2.1387		2.2643	1.5097	2.4072	2.4072	3.1841	1.0820	3.3302	2.3109
C5	2.4597	2.4597	1.5097	2.2643		1.3314	3.4338	3.4338	2.2951	3.2940	1.0796	2.1784
C6	2.4597	2.4597	2.2643	1.5097	1.3314		3.4338	3.4338	3.2940	2.2951	2.1784	1.0796
H7	1.0790	2.3285	2.4072	2.4072	3.4338	3.4338		2.9478	2.8448	2.8448	4.3528	4.3528
H8	2.3285	1.0790	2.4072	2.4072	3.4338	3.4338	2.9478		2.8448	2.8448	4.3528	4.3528
H9	2.2648	2.2648	1.0820	3.1841	2.2951	3.2940	2.8448	2.8448		4.1933	2.7394	4.3334
H10	2.2648	2.2648	3.1841	1.0820	3.2940	2.2951	2.8448	2.8448	4.1933		4.3334	2.7394
H11	3.4505	3.4505	2.3109	3.3302	1.0796	2.1784	4.3528	4.3528	2.7394	4.3334		2.6886
H12	3.4505	3.4505	3.3302	2.3109	2.1784	1.0796	4.3528	4.3528	4.3334	2.7394	2.6886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.601	C1	C2	C4	61.601
C1	C2	H8	134.162	C1	C3	C2	56.798
C1	C3	C5	108.639	C1	C3	H9	120.212
C1	C4	C2	56.798	C1	C4	C6	108.639
C1	C4	H10	120.212	C2	C1	C3	61.601
C2	C1	C4	61.601	C2	C1	H7	134.162
C2	C3	C5	108.639	C2	C3	H9	120.212
C2	C4	C6	108.639	C2	C4	H10	120.212
C3	C1	C4	89.542	C3	C1	H7	135.190
C3	C2	C4	89.542	C3	C2	H8	135.190
C3	C5	C6	105.506	C3	C5	H11	125.549
C4	C1	H7	135.190	C4	C2	H8	135.190
C4	C6	C5	105.506	C4	C6	H12	125.549
C5	C3	H9	123.802	C5	C6	H12	128.945
C6	C4	H10	123.802	C6	C5	H11	128.945

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: M06-2X/6-311G**

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	-0.102
2	C	-0.102
3	C	-0.216
4	C	-0.216
5	C	-0.073
6	C	-0.073
7	H	0.126
8	H	0.126
9	H	0.141
10	H	0.141
11	H	0.123
12	H	0.123

<r²>	110.579
(<r²>)^1/2	10.516

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)