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	hartrees
Energy at 0K	-232.028872
Energy at 298.15K	-232.035007
HF Energy	-232.028872
Nuclear repulsion energy	211.755200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3161	8.41
2	A₁	3128	3122	18.51
3	A₁	3111	3106	0.46
4	A₁	1545	1542	9.44
5	A₁	1348	1345	0.18
6	A₁	1147	1145	3.97
7	A₁	1071	1069	2.45
8	A₁	951	949	0.17
9	A₁	857	856	0.18
10	A₁	732	731	3.12
11	A₁	660	658	4.83
12	A₂	1069	1067	0.00
13	A₂	868	866	0.00
14	A₂	830	828	0.00
15	A₂	711	709	0.00
16	A₂	520	519	0.00
17	B₁	3106	3100	22.70
18	B₁	1065	1063	30.03
19	B₁	948	947	0.08
20	B₁	709	708	87.82
21	B₁	588	586	0.39
22	B₁	485	484	13.63
23	B₂	3143	3137	9.06
24	B₂	3117	3111	26.59
25	B₂	1283	1281	4.97
26	B₂	1217	1214	1.90
27	B₂	1150	1148	3.52
28	B₂	943	942	0.69
29	B₂	831	830	2.40
30	B₂	791	790	11.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.733	0.000	-1.022
C2	-0.733	0.000	-1.022
C3	0.000	1.089	-0.201
C4	0.000	-1.089	-0.201
C5	0.000	0.678	1.262
C6	0.000	-0.678	1.262
H7	1.494	0.000	-1.809
H8	-1.494	0.000	-1.809
H9	0.000	2.131	-0.541
H10	0.000	-2.131	-0.541
H11	0.000	1.363	2.115
H12	0.000	-1.363	2.115

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4651	1.5478	1.5478	2.4924	2.4924	1.0950	2.3613	2.3040	2.3040	3.4972	3.4972
C2	1.4651		1.5478	1.5478	2.4924	2.4924	2.3613	1.0950	2.3040	2.3040	3.4972	3.4972
C3	1.5478	1.5478		2.1782	1.5202	2.2943	2.4498	2.4498	1.0960	3.2380	2.3320	3.3729
C4	1.5478	1.5478	2.1782		2.2943	1.5202	2.4498	2.4498	3.2380	1.0960	3.3729	2.3320
C5	2.4924	2.4924	1.5202	2.2943		1.3556	3.4816	3.4816	2.3162	3.3380	1.0937	2.2117
C6	2.4924	2.4924	2.2943	1.5202	1.3556		3.4816	3.4816	3.3380	2.3162	2.2117	1.0937
H7	1.0950	2.3613	2.4498	2.4498	3.4816	3.4816		2.9873	2.8945	2.8945	4.4138	4.4138
H8	2.3613	1.0950	2.4498	2.4498	3.4816	3.4816	2.9873		2.8945	2.8945	4.4138	4.4138
H9	2.3040	2.3040	1.0960	3.2380	2.3162	3.3380	2.8945	2.8945		4.2619	2.7648	4.3889
H10	2.3040	2.3040	3.2380	1.0960	3.3380	2.3162	2.8945	2.8945	4.2619		4.3889	2.7648
H11	3.4972	3.4972	2.3320	3.3729	1.0937	2.2117	4.4138	4.4138	2.7648	4.3889		2.7262
H12	3.4972	3.4972	3.3729	2.3320	2.2117	1.0937	4.4138	4.4138	4.3889	2.7648	2.7262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.753	C1	C2	C4	61.753
C1	C2	H8	134.037	C1	C3	C2	56.493
C1	C3	C5	108.656	C1	C3	H9	120.289
C1	C4	C2	56.493	C1	C4	C6	108.656
C1	C4	H10	120.289	C2	C1	C3	61.753
C2	C1	C4	61.753	C2	C1	H7	134.037
C2	C3	C5	108.656	C2	C3	H9	120.289
C2	C4	C6	108.656	C2	C4	H10	120.289
C3	C1	C4	89.437	C3	C1	H7	135.236
C3	C2	C4	89.437	C3	C2	H8	135.236
C3	C5	C6	105.698	C3	C5	H11	125.503
C4	C1	H7	135.236	C4	C2	H8	135.236
C4	C6	C5	105.698	C4	C6	H12	125.503
C5	C3	H9	123.780	C5	C6	H12	128.800
C6	C4	H10	123.780	C6	C5	H11	128.800

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: BLYP/aug-cc-pVDZ

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	0.719
2	C	0.719
3	C	1.105
4	C	1.105
5	C	0.473
6	C	0.473
7	H	-0.782
8	H	-0.782
9	H	-0.823
10	H	-0.823
11	H	-0.691
12	H	-0.691

<r²>	113.812
(<r²>)^1/2	10.668

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)