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	hartrees
Energy at 0K	-232.166288
Energy at 298.15K	-232.172638
HF Energy	-232.166288
Nuclear repulsion energy	214.083377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3126	12.56
2	A₁	3204	3096	21.74
3	A₁	3181	3074	0.17
4	A₁	1622	1568	3.93
5	A₁	1411	1364	0.04
6	A₁	1199	1159	2.70
7	A₁	1118	1080	2.78
8	A₁	990	957	0.16
9	A₁	899	869	0.06
10	A₁	763	738	2.75
11	A₁	685	662	7.42
12	A₂	1116	1078	0.00
13	A₂	908	877	0.00
14	A₂	882	852	0.00
15	A₂	769	743	0.00
16	A₂	545	526	0.00
17	B₁	3182	3075	22.97
18	B₁	1119	1081	28.12
19	B₁	994	960	0.02
20	B₁	753	728	98.48
21	B₁	624	603	0.07
22	B₁	511	494	13.73
23	B₂	3211	3102	13.42
24	B₂	3184	3076	32.69
25	B₂	1343	1297	5.91
26	B₂	1274	1231	2.24
27	B₂	1209	1169	2.58
28	B₂	982	949	0.19
29	B₂	862	833	3.03
30	B₂	826	798	12.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.011
C2	-0.724	0.000	-1.011
C3	0.000	1.076	-0.202
C4	0.000	-1.076	-0.202
C5	0.000	0.668	1.252
C6	0.000	-0.668	1.252
H7	1.477	0.000	-1.788
H8	-1.477	0.000	-1.788
H9	0.000	2.106	-0.539
H10	0.000	-2.106	-0.539
H11	0.000	1.346	2.095
H12	0.000	-1.346	2.095

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4478	1.5286	1.5286	2.4685	2.4685	1.0825	2.3345	2.2768	2.2768	3.4617	3.4617
C2	1.4478		1.5286	1.5286	2.4685	2.4685	2.3345	1.0825	2.2768	2.2768	3.4617	3.4617
C3	1.5286	1.5286		2.1517	1.5102	2.2705	2.4202	2.4202	1.0840	3.1999	2.3125	3.3378
C4	1.5286	1.5286	2.1517		2.2705	1.5102	2.4202	2.4202	3.1999	1.0840	3.3378	2.3125
C5	2.4685	2.4685	1.5102	2.2705		1.3360	3.4458	3.4458	2.2968	3.3020	1.0817	2.1834
C6	2.4685	2.4685	2.2705	1.5102	1.3360		3.4458	3.4458	3.3020	2.2968	2.1834	1.0817
H7	1.0825	2.3345	2.4202	2.4202	3.4458	3.4458		2.9550	2.8603	2.8603	4.3673	4.3673
H8	2.3345	1.0825	2.4202	2.4202	3.4458	3.4458	2.9550		2.8603	2.8603	4.3673	4.3673
H9	2.2768	2.2768	1.0840	3.1999	2.2968	3.3020	2.8603	2.8603		4.2126	2.7407	4.3422
H10	2.2768	2.2768	3.1999	1.0840	3.3020	2.2968	2.8603	2.8603	4.2126		4.3422	2.7407
H11	3.4617	3.4617	2.3125	3.3378	1.0817	2.1834	4.3673	4.3673	2.7407	4.3422		2.6926
H12	3.4617	3.4617	3.3378	2.3125	2.1834	1.0817	4.3673	4.3673	4.3422	2.7407	2.6926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.734	C1	C2	C4	61.734
C1	C2	H8	134.121	C1	C3	C2	56.533
C1	C3	C5	108.648	C1	C3	H9	120.306
C1	C4	C2	56.533	C1	C4	C6	108.648
C1	C4	H10	120.306	C2	C1	C3	61.734
C2	C1	C4	61.734	C2	C1	H7	134.121
C2	C3	C5	108.648	C2	C3	H9	120.306
C2	C4	C6	108.648	C2	C4	H10	120.306
C3	C1	C4	89.469	C3	C1	H7	135.218
C3	C2	C4	89.469	C3	C2	H8	135.218
C3	C5	C6	105.667	C3	C5	H11	125.497
C4	C1	H7	135.218	C4	C2	H8	135.218
C4	C6	C5	105.667	C4	C6	H12	125.497
C5	C3	H9	123.757	C5	C6	H12	128.837
C6	C4	H10	123.757	C6	C5	H11	128.837

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/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	-0.169
2	C	-0.169
3	C	-0.252
4	C	-0.252
5	C	-0.159
6	C	-0.159
7	H	0.189
8	H	0.189
9	H	0.201
10	H	0.201
11	H	0.190
12	H	0.190

<r²>	111.291
(<r²>)^1/2	10.549

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)