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	hartrees
Energy at 0K	-231.848814
Energy at 298.15K	-231.855214
HF Energy	-231.593037
Nuclear repulsion energy	214.179919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3121	9.63
2	A₁	3262	3096	11.34
3	A₁	3231	3067	1.06
4	A₁	1633	1550	2.98
5	A₁	1435	1363	0.08
6	A₁	1221	1159	1.47
7	A₁	1134	1077	1.75
8	A₁	1005	954	0.23
9	A₁	922	875	0.02
10	A₁	780	740	2.41
11	A₁	700	664	5.68
12	A₂	1142	1084	0.00
13	A₂	924	877	0.00
14	A₂	875	830	0.00
15	A₂	790	750	0.00
16	A₂	546	518	0.00
17	B₁	3245	3080	14.09
18	B₁	1143	1085	22.96
19	B₁	1015	964	0.07
20	B₁	770	731	81.28
21	B₁	635	602	0.15
22	B₁	520	494	10.78
23	B₂	3264	3098	6.82
24	B₂	3232	3068	25.64
25	B₂	1370	1300	4.68
26	B₂	1298	1232	2.31
27	B₂	1241	1178	1.92
28	B₂	1006	955	0.11
29	B₂	875	831	4.52
30	B₂	834	792	8.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.010
C2	-0.724	0.000	-1.010
C3	0.000	1.073	-0.202
C4	0.000	-1.073	-0.202
C5	0.000	0.671	1.251
C6	0.000	-0.671	1.251
H7	1.480	0.000	-1.785
H8	-1.480	0.000	-1.785
H9	0.000	2.104	-0.541
H10	0.000	-2.104	-0.541
H11	0.000	1.351	2.092
H12	0.000	-1.351	2.092

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4484	1.5258	1.5258	2.4673	2.4673	1.0824	2.3365	2.2741	2.2741	3.4603	3.4603
C2	1.4484		1.5258	1.5258	2.4673	2.4673	2.3365	1.0824	2.2741	2.2741	3.4603	3.4603
C3	1.5258	1.5258		2.1464	1.5084	2.2705	2.4178	2.4178	1.0849	3.1951	2.3116	3.3381
C4	1.5258	1.5258	2.1464		2.2705	1.5084	2.4178	2.4178	3.1951	1.0849	3.3381	2.3116
C5	2.4673	2.4673	1.5084	2.2705		1.3417	3.4435	3.4435	2.2945	3.3032	1.0817	2.1899
C6	2.4673	2.4673	2.2705	1.5084	1.3417		3.4435	3.4435	3.3032	2.2945	2.1899	1.0817
H7	1.0824	2.3365	2.4178	2.4178	3.4435	3.4435		2.9601	2.8574	2.8574	4.3644	4.3644
H8	2.3365	1.0824	2.4178	2.4178	3.4435	3.4435	2.9601		2.8574	2.8574	4.3644	4.3644
H9	2.2741	2.2741	1.0849	3.1951	2.2945	3.3032	2.8574	2.8574		4.2080	2.7386	4.3440
H10	2.2741	2.2741	3.1951	1.0849	3.3032	2.2945	2.8574	2.8574	4.2080		4.3440	2.7386
H11	3.4603	3.4603	2.3116	3.3381	1.0817	2.1899	4.3644	4.3644	2.7386	4.3440		2.7021
H12	3.4603	3.4603	3.3381	2.3116	2.1899	1.0817	4.3644	4.3644	4.3440	2.7386	2.7021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.665	C1	C2	C4	61.665
C1	C2	H8	134.290	C1	C3	C2	56.671
C1	C3	C5	108.809	C1	C3	H9	120.220
C1	C4	C2	56.671	C1	C4	C6	108.809
C1	C4	H10	120.220	C2	C1	C3	61.665
C2	C1	C4	61.665	C2	C1	H7	134.290
C2	C3	C5	108.809	C2	C3	H9	120.220
C2	C4	C6	108.809	C2	C4	H10	120.220
C3	C1	C4	89.392	C3	C1	H7	135.253
C3	C2	C4	89.392	C3	C2	H8	135.253
C3	C5	C6	105.469	C3	C5	H11	125.569
C4	C1	H7	135.253	C4	C2	H8	135.253
C4	C6	C5	105.469	C4	C6	H12	125.569
C5	C3	H9	123.634	C5	C6	H12	128.962
C6	C4	H10	123.634	C6	C5	H11	128.962

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP/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	-0.118
2	C	-0.118
3	C	-0.230
4	C	-0.230
5	C	-0.109
6	C	-0.109
7	H	0.159
8	H	0.159
9	H	0.153
10	H	0.153
11	H	0.146
12	H	0.146

<r²>	110.883
(<r²>)^1/2	10.530

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)