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	hartrees
Energy at 0K	-231.829451
Energy at 298.15K	-231.835691
HF Energy	-231.829451
Nuclear repulsion energy	213.150154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3151	9.02
2	A₁	3157	3114	14.29
3	A₁	3132	3089	0.30
4	A₁	1589	1568	3.57
5	A₁	1389	1370	0.07
6	A₁	1180	1163	1.43
7	A₁	1089	1074	1.71
8	A₁	970	957	0.34
9	A₁	899	886	0.01
10	A₁	751	741	1.78
11	A₁	675	665	6.24
12	A₂	1085	1070	0.00
13	A₂	882	870	0.00
14	A₂	847	836	0.00
15	A₂	765	754	0.00
16	A₂	528	521	0.00
17	B₁	3137	3094	18.94
18	B₁	1092	1077	22.66
19	B₁	965	952	0.06
20	B₁	749	739	73.58
21	B₁	614	606	0.58
22	B₁	501	494	10.15
23	B₂	3170	3127	6.03
24	B₂	3135	3092	26.21
25	B₂	1308	1290	4.22
26	B₂	1241	1224	2.94
27	B₂	1186	1170	2.06
28	B₂	968	955	0.12
29	B₂	844	832	5.31
30	B₂	803	792	9.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.016
C2	-0.728	0.000	-1.016
C3	0.000	1.076	-0.202
C4	0.000	-1.076	-0.202
C5	0.000	0.674	1.256
C6	0.000	-0.674	1.256
H7	1.493	0.000	-1.794
H8	-1.493	0.000	-1.794
H9	0.000	2.115	-0.543
H10	0.000	-2.115	-0.543
H11	0.000	1.361	2.103
H12	0.000	-1.361	2.103

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4556	1.5334	1.5334	2.4792	2.4792	1.0913	2.3532	2.2862	2.2862	3.4797	3.4797
C2	1.4556		1.5334	1.5334	2.4792	2.4792	2.3532	1.0913	2.2862	2.2862	3.4797	3.4797
C3	1.5334	1.5334		2.1529	1.5123	2.2783	2.4337	2.4337	1.0935	3.2099	2.3222	3.3543
C4	1.5334	1.5334	2.1529		2.2783	1.5123	2.4337	2.4337	3.2099	1.0935	3.3543	2.3222
C5	2.4792	2.4792	1.5123	2.2783		1.3487	3.4621	3.4621	2.3053	3.3196	1.0901	2.2041
C6	2.4792	2.4792	2.2783	1.5123	1.3487		3.4621	3.4621	3.3196	2.3053	2.2041	1.0901
H7	1.0913	2.3532	2.4337	2.4337	3.4621	3.4621		2.9861	2.8752	2.8752	4.3894	4.3894
H8	2.3532	1.0913	2.4337	2.4337	3.4621	3.4621	2.9861		2.8752	2.8752	4.3894	4.3894
H9	2.2862	2.2862	1.0935	3.2099	2.3053	3.3196	2.8752	2.8752		4.2304	2.7520	4.3686
H10	2.2862	2.2862	3.2099	1.0935	3.3196	2.3053	2.8752	2.8752	4.2304		4.3686	2.7520
H11	3.4797	3.4797	2.3222	3.3543	1.0901	2.2041	4.3894	4.3894	2.7520	4.3686		2.7211
H12	3.4797	3.4797	3.3543	2.3222	2.2041	1.0901	4.3894	4.3894	4.3686	2.7520	2.7211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.665	C1	C2	C4	61.665
C1	C2	H8	134.526	C1	C3	C2	56.670
C1	C3	C5	108.974	C1	C3	H9	120.062
C1	C4	C2	56.670	C1	C4	C6	108.974
C1	C4	H10	120.062	C2	C1	C3	61.665
C2	C1	C4	61.665	C2	C1	H7	134.526
C2	C3	C5	108.974	C2	C3	H9	120.062
C2	C4	C6	108.974	C2	C4	H10	120.062
C3	C1	C4	89.179	C3	C1	H7	135.345
C3	C2	C4	89.179	C3	C2	H8	135.345
C3	C5	C6	105.421	C3	C5	H11	125.564
C4	C1	H7	135.345	C4	C2	H8	135.345
C4	C6	C5	105.421	C4	C6	H12	125.564
C5	C3	H9	123.632	C5	C6	H12	129.015
C6	C4	H10	123.632	C6	C5	H11	129.015

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBEultrafine/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	-0.054
2	C	-0.054
3	C	-0.194
4	C	-0.194
5	C	-0.047
6	C	-0.047
7	H	0.102
8	H	0.102
9	H	0.101
10	H	0.101
11	H	0.093
12	H	0.093

<r²>	111.630
(<r²>)^1/2	10.565

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)