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	hartrees
Energy at 0K	-231.876214
Energy at 298.15K	-231.882450
HF Energy	-231.876214
Nuclear repulsion energy	213.358912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3149	8.45
2	A₁	3141	3112	15.80
3	A₁	3118	3089	0.14
4	A₁	1574	1560	3.97
5	A₁	1375	1363	0.02
6	A₁	1166	1156	2.65
7	A₁	1081	1071	2.79
8	A₁	965	957	0.31
9	A₁	890	882	0.00
10	A₁	743	737	2.38
11	A₁	667	661	7.88
12	A₂	1073	1064	0.00
13	A₂	876	868	0.00
14	A₂	854	846	0.00
15	A₂	757	750	0.00
16	A₂	529	524	0.00
17	B₁	3119	3091	19.51
18	B₁	1078	1069	27.39
19	B₁	956	947	0.00
20	B₁	742	735	88.63
21	B₁	610	604	1.29
22	B₁	496	492	13.20
23	B₂	3153	3125	6.91
24	B₂	3121	3093	26.21
25	B₂	1293	1281	5.53
26	B₂	1226	1215	3.18
27	B₂	1171	1160	2.51
28	B₂	960	951	0.24
29	B₂	841	833	5.06
30	B₂	802	795	11.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.014
C2	-0.728	0.000	-1.014
C3	0.000	1.077	-0.201
C4	0.000	-1.077	-0.201
C5	0.000	0.673	1.254
C6	0.000	-0.673	1.254
H7	1.493	0.000	-1.790
H8	-1.493	0.000	-1.790
H9	0.000	2.114	-0.543
H10	0.000	-2.114	-0.543
H11	0.000	1.357	2.101
H12	0.000	-1.357	2.101

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4554	1.5330	1.5330	2.4751	2.4751	1.0896	2.3520	2.2846	2.2846	3.4743	3.4743
C2	1.4554		1.5330	1.5330	2.4751	2.4751	2.3520	1.0896	2.2846	2.2846	3.4743	3.4743
C3	1.5330	1.5330		2.1542	1.5106	2.2760	2.4314	2.4314	1.0915	3.2091	2.3189	3.3501
C4	1.5330	1.5330	2.1542		2.2760	1.5106	2.4314	2.4314	3.2091	1.0915	3.3501	2.3189
C5	2.4751	2.4751	1.5106	2.2760		1.3453	3.4564	3.4564	2.3037	3.3158	1.0884	2.1990
C6	2.4751	2.4751	2.2760	1.5106	1.3453		3.4564	3.4564	3.3158	2.3037	2.1990	1.0884
H7	1.0896	2.3520	2.4314	2.4314	3.4564	3.4564		2.9852	2.8724	2.8724	4.3824	4.3824
H8	2.3520	1.0896	2.4314	2.4314	3.4564	3.4564	2.9852		2.8724	2.8724	4.3824	4.3824
H9	2.2846	2.2846	1.0915	3.2091	2.3037	3.3158	2.8724	2.8724		4.2275	2.7499	4.3628
H10	2.2846	2.2846	3.2091	1.0915	3.3158	2.3037	2.8724	2.8724	4.2275		4.3628	2.7499
H11	3.4743	3.4743	2.3189	3.3501	1.0884	2.1990	4.3824	4.3824	2.7499	4.3628		2.7137
H12	3.4743	3.4743	3.3501	2.3189	2.1990	1.0884	4.3824	4.3824	4.3628	2.7499	2.7137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.661	C1	C2	C4	61.661
C1	C2	H8	134.590	C1	C3	C2	56.678
C1	C3	C5	108.821	C1	C3	H9	120.088
C1	C4	C2	56.678	C1	C4	C6	108.821
C1	C4	H10	120.088	C2	C1	C3	61.661
C2	C1	C4	61.661	C2	C1	H7	134.590
C2	C3	C5	108.821	C2	C3	H9	120.088
C2	C4	C6	108.821	C2	C4	H10	120.088
C3	C1	C4	89.276	C3	C1	H7	135.296
C3	C2	C4	89.276	C3	C2	H8	135.296
C3	C5	C6	105.530	C3	C5	H11	125.521
C4	C1	H7	135.296	C4	C2	H8	135.296
C4	C6	C5	105.530	C4	C6	H12	125.521
C5	C3	H9	123.776	C5	C6	H12	128.949
C6	C4	H10	123.776	C6	C5	H11	128.949

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBE/6-311G**

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	-0.072
2	C	-0.072
3	C	-0.180
4	C	-0.180
5	C	-0.045
6	C	-0.045
7	H	0.097
8	H	0.097
9	H	0.109
10	H	0.109
11	H	0.091
12	H	0.091

<r²>	111.834
(<r²>)^1/2	10.575

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)