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	hartrees
Energy at 0K	-232.118330
Energy at 298.15K	-232.124802
HF Energy	-232.118330
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3264	5.21
2	A₁	3252	3252	6.80
3	A₁	3208	3208	1.84
4	A₁	1647	1647	8.94
5	A₁	1414	1414	0.19
6	A₁	1195	1195	4.28
7	A₁	1119	1119	2.89
8	A₁	990	990	0.15
9	A₁	921	921	0.37
10	A₁	783	783	5.03
11	A₁	711	711	3.87
12	A₂	1136	1136	0.00
13	A₂	954	954	0.00
14	A₂	911	911	0.00
15	A₂	795	795	0.00
16	A₂	549	549	0.00
17	B₁	3235	3235	8.39
18	B₁	1137	1137	27.14
19	B₁	1020	1020	0.04
20	B₁	778	778	103.39
21	B₁	661	661	0.73
22	B₁	518	518	11.84
23	B₂	3238	3238	5.37
24	B₂	3208	3208	22.37
25	B₂	1346	1346	6.89
26	B₂	1272	1272	2.63
27	B₂	1222	1222	2.12
28	B₂	990	990	0.27
29	B₂	864	864	5.04
30	B₂	825	825	11.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.720	0.000	-1.006
C2	-0.720	0.000	-1.006
C3	0.000	1.070	-0.202
C4	0.000	-1.070	-0.202
C5	0.000	0.665	1.246
C6	0.000	-0.665	1.246
H7	1.474	0.000	-1.776
H8	-1.474	0.000	-1.776
H9	0.000	2.098	-0.537
H10	0.000	-2.098	-0.537
H11	0.000	1.342	2.085
H12	0.000	-1.342	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4402	1.5197	1.5197	2.4559	2.4559	1.0778	2.3257	2.2669	2.2669	3.4458	3.4458
C2	1.4402		1.5197	1.5197	2.4559	2.4559	2.3257	1.0778	2.2669	2.2669	3.4458	3.4458
C3	1.5197	1.5197		2.1399	1.5037	2.2595	2.4073	2.4073	1.0809	3.1852	2.3032	3.3238
C4	1.5197	1.5197	2.1399		2.2595	1.5037	2.4073	2.4073	3.1852	1.0809	3.3238	2.3032
C5	2.4559	2.4559	1.5037	2.2595		1.3291	3.4273	3.4273	2.2875	3.2876	1.0783	2.1747
C6	2.4559	2.4559	2.2595	1.5037	1.3291		3.4273	3.4273	3.2876	2.2875	2.1747	1.0783
H7	1.0778	2.3257	2.4073	2.4073	3.4273	3.4273		2.9490	2.8476	2.8476	4.3452	4.3452
H8	2.3257	1.0778	2.4073	2.4073	3.4273	3.4273	2.9490		2.8476	2.8476	4.3452	4.3452
H9	2.2669	2.2669	1.0809	3.1852	2.2875	3.2876	2.8476	2.8476		4.1953	2.7288	4.3249
H10	2.2669	2.2669	3.1852	1.0809	3.2876	2.2875	2.8476	2.8476	4.1953		4.3249	2.7288
H11	3.4458	3.4458	2.3032	3.3238	1.0783	2.1747	4.3452	4.3452	2.7288	4.3249		2.6836
H12	3.4458	3.4458	3.3238	2.3032	2.1747	1.0783	4.3452	4.3452	4.3249	2.7288	2.6836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.717	C1	C2	C4	61.717
C1	C2	H8	134.422	C1	C3	C2	56.567
C1	C3	C5	108.638	C1	C3	H9	120.365
C1	C4	C2	56.567	C1	C4	C6	108.638
C1	C4	H10	120.365	C2	C1	C3	61.717
C2	C1	C4	61.717	C2	C1	H7	134.422
C2	C3	C5	108.638	C2	C3	H9	120.365
C2	C4	C6	108.638	C2	C4	H10	120.365
C3	C1	C4	89.503	C3	C1	H7	135.190
C3	C2	C4	89.503	C3	C2	H8	135.190
C3	C5	C6	105.641	C3	C5	H11	125.452
C4	C1	H7	135.190	C4	C2	H8	135.190
C4	C6	C5	105.641	C4	C6	H12	125.452
C5	C3	H9	123.688	C5	C6	H12	128.908
C6	C4	H10	123.688	C6	C5	H11	128.908

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.001
2	C	0.001
3	C	-0.245
4	C	-0.245
5	C	-0.180
6	C	-0.180
7	H	0.149
8	H	0.149
9	H	0.124
10	H	0.124
11	H	0.152
12	H	0.152

<r²>	110.364
(<r²>)^1/2	10.505

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)