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	hartrees
Energy at 0K	-230.831826
Energy at 298.15K	-230.838245
HF Energy	-230.831826
Nuclear repulsion energy	212.273171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3166	0.01
2	A₁	3272	3157	15.90
3	A₁	3236	3123	1.20
4	A₁	1620	1563	2.31
5	A₁	1357	1309	0.34
6	A₁	1172	1131	1.24
7	A₁	1137	1097	4.56
8	A₁	1003	968	0.37
9	A₁	896	864	0.99
10	A₁	806	777	11.08
11	A₁	721	696	0.28
12	A₂	1143	1103	0.00
13	A₂	953	919	0.00
14	A₂	938	905	0.00
15	A₂	746	720	0.00
16	A₂	538	519	0.00
17	B₁	3252	3138	7.90
18	B₁	1126	1087	30.06
19	B₁	1032	996	0.25
20	B₁	762	735	93.48
21	B₁	631	609	1.85
22	B₁	517	499	13.67
23	B₂	3250	3136	7.79
24	B₂	3236	3122	9.30
25	B₂	1351	1304	8.54
26	B₂	1280	1235	0.00
27	B₂	1190	1148	3.17
28	B₂	980	946	0.00
29	B₂	875	845	0.12
30	B₂	820	791	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-1.025
C2	-0.738	0.000	-1.025
C3	0.000	1.091	-0.200
C4	0.000	-1.091	-0.200
C5	0.000	0.670	1.257
C6	0.000	-0.670	1.257
H7	1.521	0.000	-1.762
H8	-1.521	0.000	-1.762
H9	0.000	2.122	-0.524
H10	0.000	-2.122	-0.524
H11	0.000	1.348	2.096
H12	0.000	-1.348	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4751	1.5535	1.5535	2.4896	2.4896	1.0759	2.3760	2.3012	2.3012	3.4785	3.4785
C2	1.4751		1.5535	1.5535	2.4896	2.4896	2.3760	1.0759	2.3012	2.3012	3.4785	3.4785
C3	1.5535	1.5535		2.1812	1.5165	2.2850	2.4378	2.4378	1.0807	3.2284	2.3105	3.3495
C4	1.5535	1.5535	2.1812		2.2850	1.5165	2.4378	2.4378	3.2284	1.0807	3.3495	2.3105
C5	2.4896	2.4896	1.5165	2.2850		1.3395	3.4461	3.4461	2.2977	3.3110	1.0791	2.1854
C6	2.4896	2.4896	2.2850	1.5165	1.3395		3.4461	3.4461	3.3110	2.2977	2.1854	1.0791
H7	1.0759	2.3760	2.4378	2.4378	3.4461	3.4461		3.0423	2.8892	2.8892	4.3606	4.3606
H8	2.3760	1.0759	2.4378	2.4378	3.4461	3.4461	3.0423		2.8892	2.8892	4.3606	4.3606
H9	2.3012	2.3012	1.0807	3.2284	2.2977	3.3110	2.8892	2.8892		4.2431	2.7319	4.3478
H10	2.3012	2.3012	3.2284	1.0807	3.3110	2.2977	2.8892	2.8892	4.2431		4.3478	2.7319
H11	3.4785	3.4785	2.3105	3.3495	1.0791	2.1854	4.3606	4.3606	2.7319	4.3478		2.6962
H12	3.4785	3.4785	3.3495	2.3105	2.1854	1.0791	4.3606	4.3606	4.3478	2.7319	2.6962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.656	C1	C2	C4	61.656
C1	C2	H8	136.747	C1	C3	C2	56.688
C1	C3	C5	108.370	C1	C3	H9	120.703
C1	C4	C2	56.688	C1	C4	C6	108.370
C1	C4	H10	120.703	C2	C1	C3	61.656
C2	C1	C4	61.656	C2	C1	H7	136.747
C2	C3	C5	108.370	C2	C3	H9	120.703
C2	C4	C6	108.370	C2	C4	H10	120.703
C3	C1	C4	89.178	C3	C1	H7	135.196
C3	C2	C4	89.178	C3	C2	H8	135.196
C3	C5	C6	106.112	C3	C5	H11	124.937
C4	C1	H7	135.196	C4	C2	H8	135.196
C4	C6	C5	106.112	C4	C6	H12	124.937
C5	C3	H9	123.558	C5	C6	H12	128.951
C6	C4	H10	123.558	C6	C5	H11	128.951

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYPultrafine/3-21G

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	-0.158
2	C	-0.158
3	C	-0.269
4	C	-0.269
5	C	-0.097
6	C	-0.097
7	H	0.165
8	H	0.165
9	H	0.182
10	H	0.182
11	H	0.177
12	H	0.177

<r²>	112.396
(<r²>)^1/2	10.602

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)