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	hartrees
Energy at 0K	-231.754999
Energy at 298.15K	-231.761295
HF Energy	-231.754999
Nuclear repulsion energy	211.721793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3173	7.44
2	A₁	3198	3154	22.20
3	A₁	3167	3123	0.62
4	A₁	1582	1560	2.64
5	A₁	1362	1343	0.24
6	A₁	1174	1158	2.77
7	A₁	1103	1088	3.32
8	A₁	986	972	0.49
9	A₁	892	880	0.03
10	A₁	761	750	8.27
11	A₁	710	700	3.58
12	A₂	1104	1089	0.00
13	A₂	910	898	0.00
14	A₂	875	862	0.00
15	A₂	736	726	0.00
16	A₂	534	526	0.00
17	B₁	3173	3129	16.05
18	B₁	1091	1076	29.36
19	B₁	995	981	0.11
20	B₁	748	738	88.05
21	B₁	624	615	0.00
22	B₁	507	500	13.96
23	B₂	3188	3144	12.47
24	B₂	3169	3125	18.16
25	B₂	1318	1300	6.62
26	B₂	1254	1237	0.48
27	B₂	1175	1159	3.57
28	B₂	977	963	0.01
29	B₂	852	840	2.03
30	B₂	814	803	14.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	0.000	-1.026
C2	-0.737	0.000	-1.026
C3	0.000	1.088	-0.199
C4	0.000	-1.088	-0.199
C5	0.000	0.678	1.260
C6	0.000	-0.678	1.260
H7	1.517	0.000	-1.785
H8	-1.517	0.000	-1.785
H9	0.000	2.128	-0.530
H10	0.000	-2.128	-0.530
H11	0.000	1.364	2.106
H12	0.000	-1.364	2.106

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4746	1.5528	1.5528	2.4953	2.4953	1.0883	2.3789	2.3057	2.3057	3.4945	3.4945
C2	1.4746		1.5528	1.5528	2.4953	2.4953	2.3789	1.0883	2.3057	2.3057	3.4945	3.4945
C3	1.5528	1.5528		2.1761	1.5151	2.2902	2.4498	2.4498	1.0911	3.2327	2.3212	3.3650
C4	1.5528	1.5528	2.1761		2.2902	1.5151	2.4498	2.4498	3.2327	1.0911	3.3650	2.3212
C5	2.4953	2.4953	1.5151	2.2902		1.3554	3.4685	3.4685	2.3035	3.3277	1.0894	2.2099
C6	2.4953	2.4953	2.2902	1.5151	1.3554		3.4685	3.4685	3.3277	2.3035	2.2099	1.0894
H7	1.0883	2.3789	2.4498	2.4498	3.4685	3.4685		3.0344	2.8988	2.8988	4.3932	4.3932
H8	2.3789	1.0883	2.4498	2.4498	3.4685	3.4685	3.0344		2.8988	2.8988	4.3932	4.3932
H9	2.3057	2.3057	1.0911	3.2327	2.3035	3.3277	2.8988	2.8988		4.2553	2.7446	4.3748
H10	2.3057	2.3057	3.2327	1.0911	3.3277	2.3035	2.8988	2.8988	4.2553		4.3748	2.7446
H11	3.4945	3.4945	2.3212	3.3650	1.0894	2.2099	4.3932	4.3932	2.7446	4.3748		2.7275
H12	3.4945	3.4945	3.3650	2.3212	2.2099	1.0894	4.3932	4.3932	4.3748	2.7446	2.7275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.653	C1	C2	C4	61.653
C1	C2	H8	135.774	C1	C3	C2	56.694
C1	C3	C5	108.839	C1	C3	H9	120.386
C1	C4	C2	56.694	C1	C4	C6	108.839
C1	C4	H10	120.386	C2	C1	C3	61.653
C2	C1	C4	61.653	C2	C1	H7	135.774
C2	C3	C5	108.839	C2	C3	H9	120.386
C2	C4	C6	108.839	C2	C4	H10	120.386
C3	C1	C4	88.961	C3	C1	H7	135.374
C3	C2	C4	88.961	C3	C2	H8	135.374
C3	C5	C6	105.713	C3	C5	H11	125.257
C4	C1	H7	135.374	C4	C2	H8	135.374
C4	C6	C5	105.713	C4	C6	H12	125.257
C5	C3	H9	123.394	C5	C6	H12	129.030
C6	C4	H10	123.394	C6	C5	H11	129.030

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBE/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	-0.071
2	C	-0.071
3	C	-0.304
4	C	-0.304
5	C	-0.044
6	C	-0.044
7	H	0.140
8	H	0.140
9	H	0.143
10	H	0.143
11	H	0.136
12	H	0.136

<r²>	112.795
(<r²>)^1/2	10.621

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)