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	hartrees
Energy at 0K	-232.087173
Energy at 298.15K	-232.093378
HF Energy	-232.087173
Nuclear repulsion energy	212.983703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3155	9.77
2	A₁	3125	3116	18.14
3	A₁	3108	3099	0.13
4	A₁	1556	1551	5.95
5	A₁	1351	1347	0.12
6	A₁	1159	1155	3.11
7	A₁	1086	1083	2.18
8	A₁	958	956	0.20
9	A₁	858	855	0.05
10	A₁	740	738	3.68
11	A₁	673	671	5.07
12	A₂	1082	1079	0.00
13	A₂	885	882	0.00
14	A₂	863	860	0.00
15	A₂	715	713	0.00
16	A₂	528	526	0.00
17	B₁	3105	3095	22.45
18	B₁	1074	1071	28.10
19	B₁	969	966	0.03
20	B₁	722	720	81.42
21	B₁	600	599	0.03
22	B₁	496	494	10.54
23	B₂	3141	3132	9.14
24	B₂	3112	3103	27.90
25	B₂	1298	1294	5.53
26	B₂	1230	1227	0.95
27	B₂	1154	1150	3.10
28	B₂	946	944	0.45
29	B₂	838	836	1.30
30	B₂	797	795	12.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.019
C2	-0.726	0.000	-1.019
C3	0.000	1.083	-0.200
C4	0.000	-1.083	-0.200
C5	0.000	0.672	1.258
C6	0.000	-0.672	1.258
H7	1.486	0.000	-1.794
H8	-1.486	0.000	-1.794
H9	0.000	2.116	-0.537
H10	0.000	-2.116	-0.537
H11	0.000	1.353	2.101
H12	0.000	-1.353	2.101

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4526	1.5399	1.5399	2.4828	2.4828	1.0855	2.3444	2.2886	2.2886	3.4778	3.4778
C2	1.4526		1.5399	1.5399	2.4828	2.4828	2.3444	1.0855	2.2886	2.2886	3.4778	3.4778
C3	1.5399	1.5399		2.1659	1.5149	2.2816	2.4337	2.4337	1.0866	3.2167	2.3170	3.3513
C4	1.5399	1.5399	2.1659		2.2816	1.5149	2.4337	2.4337	3.2167	1.0866	3.3513	2.3170
C5	2.4828	2.4828	1.5149	2.2816		1.3440	3.4607	3.4607	2.3037	3.3158	1.0841	2.1939
C6	2.4828	2.4828	2.2816	1.5149	1.3440		3.4607	3.4607	3.3158	2.3037	2.1939	1.0841
H7	1.0855	2.3444	2.4337	2.4337	3.4607	3.4607		2.9726	2.8753	2.8753	4.3834	4.3834
H8	2.3444	1.0855	2.4337	2.4337	3.4607	3.4607	2.9726		2.8753	2.8753	4.3834	4.3834
H9	2.2886	2.2886	1.0866	3.2167	2.3037	3.3158	2.8753	2.8753		4.2320	2.7460	4.3585
H10	2.2886	2.2886	3.2167	1.0866	3.3158	2.3037	2.8753	2.8753	4.2320		4.3585	2.7460
H11	3.4778	3.4778	2.3170	3.3513	1.0841	2.1939	4.3834	4.3834	2.7460	4.3585		2.7069
H12	3.4778	3.4778	3.3513	2.3170	2.1939	1.0841	4.3834	4.3834	4.3585	2.7460	2.7069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.859	C1	C2	C4	61.859
C1	C2	H8	134.439	C1	C3	C2	56.282
C1	C3	C5	108.734	C1	C3	H9	120.246
C1	C4	C2	56.282	C1	C4	C6	108.734
C1	C4	H10	120.246	C2	C1	C3	61.859
C2	C1	C4	61.859	C2	C1	H7	134.439
C2	C3	C5	108.734	C2	C3	H9	120.246
C2	C4	C6	108.734	C2	C4	H10	120.246
C3	C1	C4	89.382	C3	C1	H7	135.236
C3	C2	C4	89.382	C3	C2	H8	135.236
C3	C5	C6	105.741	C3	C5	H11	125.313
C4	C1	H7	135.236	C4	C2	H8	135.236
C4	C6	C5	105.741	C4	C6	H12	125.313
C5	C3	H9	123.802	C5	C6	H12	128.946
C6	C4	H10	123.802	C6	C5	H11	128.946

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: BLYP/cc-pVTZ

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	-0.109
2	C	-0.109
3	C	-0.009
4	C	-0.009
5	C	-0.137
6	C	-0.137
7	H	0.096
8	H	0.096
9	H	0.066
10	H	0.066
11	H	0.093
12	H	0.093

<r²>	112.510
(<r²>)^1/2	10.607

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)