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	hartrees
Energy at 0K	-231.829461
Energy at 298.15K	-231.835701
HF Energy	-231.829461
Nuclear repulsion energy	213.150800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3152	9.05
2	A₁	3158	3115	14.33
3	A₁	3133	3090	0.25
4	A₁	1591	1569	3.58
5	A₁	1390	1371	0.07
6	A₁	1180	1163	1.44
7	A₁	1089	1074	1.70
8	A₁	970	957	0.34
9	A₁	899	887	0.01
10	A₁	751	741	1.77
11	A₁	674	665	6.25
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	18.99
18	B₁	1092	1077	22.67
19	B₁	965	952	0.06
20	B₁	749	739	73.57
21	B₁	615	606	0.57
22	B₁	501	494	10.15
23	B₂	3171	3128	6.02
24	B₂	3136	3093	26.22
25	B₂	1308	1290	4.21
26	B₂	1241	1224	2.92
27	B₂	1186	1170	2.03
28	B₂	968	955	0.13
29	B₂	845	833	5.29
30	B₂	802	791	9.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.016
C2	-0.728	0.000	-1.016
C3	0.000	1.077	-0.202
C4	0.000	-1.077	-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		1.4554	1.5334	1.5334	2.4791	2.4791	1.0913	2.3531	2.2863	2.2863	3.4797	3.4797
C2	1.4554		1.5334	1.5334	2.4791	2.4791	2.3531	1.0913	2.2863	2.2863	3.4797	3.4797
C3	1.5334	1.5334		2.1530	1.5123	2.2783	2.4337	2.4337	1.0935	3.2100	2.3222	3.3543
C4	1.5334	1.5334	2.1530		2.2783	1.5123	2.4337	2.4337	3.2100	1.0935	3.3543	2.3222
C5	2.4791	2.4791	1.5123	2.2783		1.3486	3.4621	3.4621	2.3053	3.3196	1.0900	2.2041
C6	2.4791	2.4791	2.2783	1.5123	1.3486		3.4621	3.4621	3.3196	2.3053	2.2041	1.0900
H7	1.0913	2.3531	2.4337	2.4337	3.4621	3.4621		2.9861	2.8752	2.8752	4.3893	4.3893
H8	2.3531	1.0913	2.4337	2.4337	3.4621	3.4621	2.9861		2.8752	2.8752	4.3893	4.3893
H9	2.2863	2.2863	1.0935	3.2100	2.3053	3.3196	2.8752	2.8752		4.2305	2.7520	4.3686
H10	2.2863	2.2863	3.2100	1.0935	3.3196	2.3053	2.8752	2.8752	4.2305		4.3686	2.7520
H11	3.4797	3.4797	2.3222	3.3543	1.0900	2.2041	4.3893	4.3893	2.7520	4.3686		2.7210
H12	3.4797	3.4797	3.3543	2.3222	2.2041	1.0900	4.3893	4.3893	4.3686	2.7520	2.7210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.668	C1	C2	C4	61.668
C1	C2	H8	134.531	C1	C3	C2	56.664
C1	C3	C5	108.972	C1	C3	H9	120.063
C1	C4	C2	56.664	C1	C4	C6	108.972
C1	C4	H10	120.063	C2	C1	C3	61.668
C2	C1	C4	61.668	C2	C1	H7	134.531
C2	C3	C5	108.972	C2	C3	H9	120.063
C2	C4	C6	108.972	C2	C4	H10	120.063
C3	C1	C4	89.183	C3	C1	H7	135.342
C3	C2	C4	89.183	C3	C2	H8	135.342
C3	C5	C6	105.424	C3	C5	H11	125.562
C4	C1	H7	135.342	C4	C2	H8	135.342
C4	C6	C5	105.424	C4	C6	H12	125.562
C5	C3	H9	123.635	C5	C6	H12	129.014
C6	C4	H10	123.635	C6	C5	H11	129.014

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBE/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>	111.629
(<r²>)^1/2	10.565

All results from a given calculation for C6H6 (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)