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	hartrees
Energy at 0K	-231.837490
Energy at 298.15K	-231.843736
HF Energy	-231.837490
Nuclear repulsion energy	213.332505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3159	7.63
2	A₁	3154	3121	12.34
3	A₁	3127	3095	0.29
4	A₁	1579	1563	3.67
5	A₁	1378	1364	0.16
6	A₁	1171	1159	1.66
7	A₁	1087	1076	1.70
8	A₁	967	957	0.35
9	A₁	898	888	0.02
10	A₁	749	742	1.71
11	A₁	676	669	6.12
12	A₂	1076	1065	0.00
13	A₂	878	869	0.00
14	A₂	850	841	0.00
15	A₂	762	754	0.00
16	A₂	529	523	0.00
17	B₁	3132	3100	16.72
18	B₁	1088	1077	21.73
19	B₁	962	952	0.01
20	B₁	749	741	70.00
21	B₁	621	615	0.21
22	B₁	500	495	8.03
23	B₂	3166	3133	5.40
24	B₂	3130	3098	25.44
25	B₂	1296	1283	4.90
26	B₂	1224	1212	3.25
27	B₂	1175	1163	2.06
28	B₂	964	954	0.26
29	B₂	842	833	4.98
30	B₂	799	791	9.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	0.000	-1.016
C2	-0.727	0.000	-1.016
C3	0.000	1.076	-0.200
C4	0.000	-1.076	-0.200
C5	0.000	0.673	1.255
C6	0.000	-0.673	1.255
H7	1.493	0.000	-1.790
H8	-1.493	0.000	-1.790
H9	0.000	2.113	-0.543
H10	0.000	-2.113	-0.543
H11	0.000	1.361	2.099
H12	0.000	-1.361	2.099

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4536	1.5335	1.5335	2.4774	2.4774	1.0892	2.3509	2.2844	2.2844	3.4756	3.4756
C2	1.4536		1.5335	1.5335	2.4774	2.4774	2.3509	1.0892	2.2844	2.2844	3.4756	3.4756
C3	1.5335	1.5335		2.1529	1.5106	2.2757	2.4318	2.4318	1.0921	3.2082	2.3168	3.3506
C4	1.5335	1.5335	2.1529		2.2757	1.5106	2.4318	2.4318	3.2082	1.0921	3.3506	2.3168
C5	2.4774	2.4774	1.5106	2.2757		1.3457	3.4574	3.4574	2.3040	3.3161	1.0885	2.2015
C6	2.4774	2.4774	2.2757	1.5106	1.3457		3.4574	3.4574	3.3161	2.3040	2.2015	1.0885
H7	1.0892	2.3509	2.4318	2.4318	3.4574	3.4574		2.9860	2.8724	2.8724	4.3820	4.3820
H8	2.3509	1.0892	2.4318	2.4318	3.4574	3.4574	2.9860		2.8724	2.8724	4.3820	4.3820
H9	2.2844	2.2844	1.0921	3.2082	2.3040	3.3161	2.8724	2.8724		4.2269	2.7469	4.3644
H10	2.2844	2.2844	3.2082	1.0921	3.3161	2.3040	2.8724	2.8724	4.2269		4.3644	2.7469
H11	3.4756	3.4756	2.3168	3.3506	1.0885	2.2015	4.3820	4.3820	2.7469	4.3644		2.7212
H12	3.4756	3.4756	3.3506	2.3168	2.2015	1.0885	4.3820	4.3820	4.3644	2.7469	2.7212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.709	C1	C2	C4	61.709
C1	C2	H8	134.709	C1	C3	C2	56.581
C1	C3	C5	108.949	C1	C3	H9	119.995
C1	C4	C2	56.581	C1	C4	C6	108.949
C1	C4	H10	119.995	C2	C1	C3	61.709
C2	C1	C4	61.709	C2	C1	H7	134.709
C2	C3	C5	108.949	C2	C3	H9	119.995
C2	C4	C6	108.949	C2	C4	H10	119.995
C3	C1	C4	89.171	C3	C1	H7	135.335
C3	C2	C4	89.171	C3	C2	H8	135.335
C3	C5	C6	105.497	C3	C5	H11	125.317
C4	C1	H7	135.335	C4	C2	H8	135.335
C4	C6	C5	105.497	C4	C6	H12	125.317
C5	C3	H9	123.767	C5	C6	H12	129.186
C6	C4	H10	123.767	C6	C5	H11	129.186

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.095
2	C	-0.095
3	C	-0.120
4	C	-0.120
5	C	-0.091
6	C	-0.091
7	H	0.113
8	H	0.113
9	H	0.090
10	H	0.090
11	H	0.103
12	H	0.103

<r²>	111.493
(<r²>)^1/2	10.559

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)