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	hartrees
Energy at 0K	-230.733718
Energy at 298.15K	-230.740254
HF Energy	-230.733718
Nuclear repulsion energy	212.755176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3316	3179	3.56
2	A₁	3291	3155	1.86
3	A₁	3254	3119	0.79
4	A₁	1643	1575	2.11
5	A₁	1377	1320	0.52
6	A₁	1186	1137	1.85
7	A₁	1146	1099	4.07
8	A₁	1013	971	0.64
9	A₁	922	884	1.12
10	A₁	824	790	12.21
11	A₁	741	710	0.67
12	A₂	1155	1108	0.00
13	A₂	995	954	0.00
14	A₂	955	916	0.00
15	A₂	797	764	0.00
16	A₂	545	522	0.00
17	B₁	3268	3134	1.27
18	B₁	1153	1106	28.75
19	B₁	1053	1010	0.08
20	B₁	796	763	107.11
21	B₁	674	646	0.42
22	B₁	522	501	14.66
23	B₂	3288	3152	0.43
24	B₂	3255	3120	6.40
25	B₂	1359	1303	10.25
26	B₂	1283	1230	0.03
27	B₂	1215	1164	3.00
28	B₂	996	955	0.04
29	B₂	878	842	0.49
30	B₂	832	797	14.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	0.000	-1.020
C2	-0.737	0.000	-1.020
C3	0.000	1.086	-0.204
C4	0.000	-1.086	-0.204
C5	0.000	0.668	1.256
C6	0.000	-0.668	1.256
H7	1.523	0.000	-1.752
H8	-1.523	0.000	-1.752
H9	0.000	2.116	-0.527
H10	0.000	-2.116	-0.527
H11	0.000	1.348	2.092
H12	0.000	-1.348	2.092

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4749	1.5457	1.5457	2.4839	2.4839	1.0737	2.3762	2.2947	2.2947	3.4713	3.4713
C2	1.4749		1.5457	1.5457	2.4839	2.4839	2.3762	1.0737	2.2947	2.2947	3.4713	3.4713
C3	1.5457	1.5457		2.1715	1.5181	2.2817	2.4281	2.4281	1.0802	3.2184	2.3113	3.3459
C4	1.5457	1.5457	2.1715		2.2817	1.5181	2.4281	2.4281	3.2184	1.0802	3.3459	2.3113
C5	2.4839	2.4839	1.5181	2.2817		1.3362	3.4368	3.4368	2.2970	3.3064	1.0781	2.1826
C6	2.4839	2.4839	2.2817	1.5181	1.3362		3.4368	3.4368	3.3064	2.2970	2.1826	1.0781
H7	1.0737	2.3762	2.4281	2.4281	3.4368	3.4368		3.0468	2.8808	2.8808	4.3492	4.3492
H8	2.3762	1.0737	2.4281	2.4281	3.4368	3.4368	3.0468		2.8808	2.8808	4.3492	4.3492
H9	2.2947	2.2947	1.0802	3.2184	2.2970	3.3064	2.8808	2.8808		4.2327	2.7303	4.3431
H10	2.2947	2.2947	3.2184	1.0802	3.3064	2.2970	2.8808	2.8808	4.2327		4.3431	2.7303
H11	3.4713	3.4713	2.3113	3.3459	1.0781	2.1826	4.3492	4.3492	2.7303	4.3431		2.6953
H12	3.4713	3.4713	3.3459	2.3113	2.1826	1.0781	4.3492	4.3492	4.3431	2.7303	2.6953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.505	C1	C2	C4	61.505
C1	C2	H8	137.057	C1	C3	C2	56.990
C1	C3	C5	108.335	C1	C3	H9	120.801
C1	C4	C2	56.990	C1	C4	C6	108.335
C1	C4	H10	120.801	C2	C1	C3	61.505
C2	C1	C4	61.505	C2	C1	H7	137.057
C2	C3	C5	108.335	C2	C3	H9	120.801
C2	C4	C6	108.335	C2	C4	H10	120.801
C3	C1	C4	89.244	C3	C1	H7	135.160
C3	C2	C4	89.244	C3	C2	H8	135.160
C3	C5	C6	105.968	C3	C5	H11	124.958
C4	C1	H7	135.160	C4	C2	H8	135.160
C4	C6	C5	105.968	C4	C6	H12	124.958
C5	C3	H9	123.390	C5	C6	H12	129.074
C6	C4	H10	123.390	C6	C5	H11	129.074

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: M06-2X/3-21G

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	-0.180
2	C	-0.180
3	C	-0.305
4	C	-0.305
5	C	-0.119
6	C	-0.119
7	H	0.193
8	H	0.193
9	H	0.209
10	H	0.209
11	H	0.202
12	H	0.202

<r²>	112.054
(<r²>)^1/2	10.586

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)