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	hartrees
Energy at 0K	-232.052570
Energy at 298.15K	-232.058702
HF Energy	-232.052570
Nuclear repulsion energy	212.440469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3144	15.76
2	A₁	3113	3105	28.84
3	A₁	3096	3088	1.92
4	A₁	1558	1555	4.08
5	A₁	1355	1352	0.04
6	A₁	1159	1156	2.46
7	A₁	1084	1081	2.61
8	A₁	959	956	0.13
9	A₁	856	854	0.02
10	A₁	734	733	2.77
11	A₁	655	654	7.17
12	A₂	1072	1069	0.00
13	A₂	874	872	0.00
14	A₂	830	828	0.00
15	A₂	719	717	0.00
16	A₂	526	524	0.00
17	B₁	3088	3080	33.29
18	B₁	1074	1071	29.22
19	B₁	954	952	0.03
20	B₁	716	714	88.50
21	B₁	587	586	0.03
22	B₁	494	493	12.83
23	B₂	3128	3120	17.35
24	B₂	3102	3095	36.18
25	B₂	1298	1294	5.46
26	B₂	1230	1227	1.47
27	B₂	1158	1155	3.09
28	B₂	946	943	0.29
29	B₂	837	835	1.56
30	B₂	798	796	12.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	0.000	-1.020
C2	-0.729	0.000	-1.020
C3	0.000	1.085	-0.201
C4	0.000	-1.085	-0.201
C5	0.000	0.674	1.261
C6	0.000	-0.674	1.261
H7	1.487	0.000	-1.804
H8	-1.487	0.000	-1.804
H9	0.000	2.122	-0.541
H10	0.000	-2.122	-0.541
H11	0.000	1.356	2.108
H12	0.000	-1.356	2.108

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4590	1.5430	1.5430	2.4874	2.4874	1.0900	2.3510	2.2944	2.2944	3.4867	3.4867
C2	1.4590		1.5430	1.5430	2.4874	2.4874	2.3510	1.0900	2.2944	2.2944	3.4867	3.4867
C3	1.5430	1.5430		2.1706	1.5186	2.2870	2.4409	2.4409	1.0907	3.2251	2.3251	3.3607
C4	1.5430	1.5430	2.1706		2.2870	1.5186	2.4409	2.4409	3.2251	1.0907	3.3607	2.3251
C5	2.4874	2.4874	1.5186	2.2870		1.3472	3.4721	3.4721	2.3112	3.3254	1.0884	2.1998
C6	2.4874	2.4874	2.2870	1.5186	1.3472		3.4721	3.4721	3.3254	2.3112	2.1998	1.0884
H7	1.0900	2.3510	2.4409	2.4409	3.4721	3.4721		2.9742	2.8826	2.8826	4.3993	4.3993
H8	2.3510	1.0900	2.4409	2.4409	3.4721	3.4721	2.9742		2.8826	2.8826	4.3993	4.3993
H9	2.2944	2.2944	1.0907	3.2251	2.3112	3.3254	2.8826	2.8826		4.2438	2.7570	4.3719
H10	2.2944	2.2944	3.2251	1.0907	3.3254	2.3112	2.8826	2.8826	4.2438		4.3719	2.7570
H11	3.4867	3.4867	2.3251	3.3607	1.0884	2.1998	4.3993	4.3993	2.7570	4.3719		2.7128
H12	3.4867	3.4867	3.3607	2.3251	2.1998	1.0884	4.3993	4.3993	4.3719	2.7570	2.7128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.785	C1	C2	C4	61.785
C1	C2	H8	134.030	C1	C3	C2	56.431
C1	C3	C5	108.673	C1	C3	H9	120.220
C1	C4	C2	56.431	C1	C4	C6	108.673
C1	C4	H10	120.220	C2	C1	C3	61.785
C2	C1	C4	61.785	C2	C1	H7	134.030
C2	C3	C5	108.673	C2	C3	H9	120.220
C2	C4	C6	108.673	C2	C4	H10	120.220
C3	C1	C4	89.400	C3	C1	H7	135.252
C3	C2	C4	89.400	C3	C2	H8	135.252
C3	C5	C6	105.732	C3	C5	H11	125.412
C4	C1	H7	135.252	C4	C2	H8	135.252
C4	C6	C5	105.732	C4	C6	H12	125.412
C5	C3	H9	123.861	C5	C6	H12	128.857
C6	C4	H10	123.861	C6	C5	H11	128.857

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: BLYP/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	-0.154
2	C	-0.154
3	C	-0.233
4	C	-0.233
5	C	-0.145
6	C	-0.145
7	H	0.174
8	H	0.174
9	H	0.186
10	H	0.186
11	H	0.173
12	H	0.173

<r²>	112.832
(<r²>)^1/2	10.622

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)