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	hartrees
Energy at 0K	-232.054874
Energy at 298.15K	-232.061339
HF Energy	-232.054874
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3293	8.84
2	A₁	3278	3278	8.82
3	A₁	3228	3228	2.00
4	A₁	1672	1672	3.67
5	A₁	1429	1429	0.10
6	A₁	1206	1206	1.97
7	A₁	1125	1125	2.03
8	A₁	995	995	0.25
9	A₁	930	930	0.03
10	A₁	787	787	3.59
11	A₁	715	715	4.36
12	A₂	1141	1141	0.00
13	A₂	937	937	0.00
14	A₂	914	914	0.00
15	A₂	805	805	0.00
16	A₂	549	549	0.00
17	B₁	3261	3261	12.40
18	B₁	1146	1146	22.59
19	B₁	1021	1021	0.24
20	B₁	784	784	89.32
21	B₁	662	662	0.00
22	B₁	523	523	9.79
23	B₂	3267	3267	5.66
24	B₂	3229	3229	27.62
25	B₂	1358	1358	5.27
26	B₂	1287	1287	2.82
27	B₂	1233	1233	1.23
28	B₂	996	996	0.14
29	B₂	868	868	5.49
30	B₂	829	829	9.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.723	0.000	-1.010
C2	-0.723	0.000	-1.010
C3	0.000	1.071	-0.203
C4	0.000	-1.071	-0.203
C5	0.000	0.667	1.251
C6	0.000	-0.667	1.251
H7	1.479	0.000	-1.782
H8	-1.479	0.000	-1.782
H9	0.000	2.102	-0.538
H10	0.000	-2.102	-0.538
H11	0.000	1.348	2.091
H12	0.000	-1.348	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4454	1.5231	1.5231	2.4648	2.4648	1.0811	2.3334	2.2724	2.2724	3.4572	3.4572
C2	1.4454		1.5231	1.5231	2.4648	2.4648	2.3334	1.0811	2.2724	2.2724	3.4572	3.4572
C3	1.5231	1.5231		2.1417	1.5083	2.2656	2.4142	2.4142	1.0846	3.1908	2.3105	3.3334
C4	1.5231	1.5231	2.1417		2.2656	1.5083	2.4142	2.4142	3.1908	1.0846	3.3334	2.3105
C5	2.4648	2.4648	1.5083	2.2656		1.3344	3.4393	3.4393	2.2934	3.2970	1.0815	2.1832
C6	2.4648	2.4648	2.2656	1.5083	1.3344		3.4393	3.4393	3.2970	2.2934	2.1832	1.0815
H7	1.0811	2.3334	2.4142	2.4142	3.4393	3.4393		2.9584	2.8554	2.8554	4.3593	4.3593
H8	2.3334	1.0811	2.4142	2.4142	3.4393	3.4393	2.9584		2.8554	2.8554	4.3593	4.3593
H9	2.2724	2.2724	1.0846	3.1908	2.2934	3.2970	2.8554	2.8554		4.2045	2.7356	4.3378
H10	2.2724	2.2724	3.1908	1.0846	3.2970	2.2934	2.8554	2.8554	4.2045		4.3378	2.7356
H11	3.4572	3.4572	2.3105	3.3334	1.0815	2.1832	4.3593	4.3593	2.7356	4.3378		2.6955
H12	3.4572	3.4572	3.3334	2.3105	2.1832	1.0815	4.3593	4.3593	4.3378	2.7356	2.6955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.675	C1	C2	C4	61.675
C1	C2	H8	134.408	C1	C3	C2	56.650
C1	C3	C5	108.796	C1	C3	H9	120.307
C1	C4	C2	56.650	C1	C4	C6	108.796
C1	C4	H10	120.307	C2	C1	C3	61.675
C2	C1	C4	61.675	C2	C1	H7	134.408
C2	C3	C5	108.796	C2	C3	H9	120.307
C2	C4	C6	108.796	C2	C4	H10	120.307
C3	C1	C4	89.349	C3	C1	H7	135.268
C3	C2	C4	89.349	C3	C2	H8	135.268
C3	C5	C6	105.523	C3	C5	H11	125.481
C4	C1	H7	135.268	C4	C2	H8	135.268
C4	C6	C5	105.523	C4	C6	H12	125.481
C5	C3	H9	123.551	C5	C6	H12	128.997
C6	C4	H10	123.551	C6	C5	H11	128.997

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/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	-0.070
2	C	-0.070
3	C	-0.223
4	C	-0.223
5	C	-0.076
6	C	-0.076
7	H	0.126
8	H	0.126
9	H	0.123
10	H	0.123
11	H	0.120
12	H	0.120

<r²>	110.375
(<r²>)^1/2	10.506

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)