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	hartrees
Energy at 0K	-232.088085
Energy at 298.15K	-232.094511
HF Energy	-232.088085
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3265	10.36
2	A₁	3249	3249	14.29
3	A₁	3209	3209	2.00
4	A₁	1657	1657	4.07
5	A₁	1420	1420	0.03
6	A₁	1198	1198	3.10
7	A₁	1120	1120	3.53
8	A₁	993	993	0.19
9	A₁	920	920	0.09
10	A₁	774	774	4.00
11	A₁	698	698	6.31
12	A₂	1129	1129	0.00
13	A₂	925	925	0.00
14	A₂	906	906	0.00
15	A₂	796	796	0.00
16	A₂	549	549	0.00
17	B₁	3231	3231	15.66
18	B₁	1137	1137	27.51
19	B₁	1007	1007	0.08
20	B₁	773	773	110.52
21	B₁	648	648	0.08
22	B₁	519	519	13.51
23	B₂	3239	3239	11.22
24	B₂	3209	3209	31.83
25	B₂	1351	1351	6.40
26	B₂	1280	1280	3.35
27	B₂	1223	1223	1.69
28	B₂	989	989	0.15
29	B₂	865	865	5.23
30	B₂	828	828	12.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.007
C2	-0.724	0.000	-1.007
C3	0.000	1.072	-0.203
C4	0.000	-1.072	-0.203
C5	0.000	0.666	1.249
C6	0.000	-0.666	1.249
H7	1.475	0.000	-1.785
H8	-1.475	0.000	-1.785
H9	0.000	2.102	-0.539
H10	0.000	-2.102	-0.539
H11	0.000	1.344	2.091
H12	0.000	-1.344	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4473	1.5232	1.5232	2.4611	2.4611	1.0809	2.3317	2.2721	2.2721	3.4538	3.4538
C2	1.4473		1.5232	1.5232	2.4611	2.4611	2.3317	1.0809	2.2721	2.2721	3.4538	3.4538
C3	1.5232	1.5232		2.1437	1.5071	2.2641	2.4138	2.4138	1.0838	3.1918	2.3095	3.3313
C4	1.5232	1.5232	2.1437		2.2641	1.5071	2.4138	2.4138	3.1918	1.0838	3.3313	2.3095
C5	2.4611	2.4611	1.5071	2.2641		1.3317	3.4381	3.4381	2.2932	3.2951	1.0813	2.1795
C6	2.4611	2.4611	2.2641	1.5071	1.3317		3.4381	3.4381	3.2951	2.2932	2.1795	1.0813
H7	1.0809	2.3317	2.4138	2.4138	3.4381	3.4381		2.9493	2.8542	2.8542	4.3590	4.3590
H8	2.3317	1.0809	2.4138	2.4138	3.4381	3.4381	2.9493		2.8542	2.8542	4.3590	4.3590
H9	2.2721	2.2721	1.0838	3.1918	2.2932	3.2951	2.8542	2.8542		4.2045	2.7365	4.3351
H10	2.2721	2.2721	3.1918	1.0838	3.2951	2.2932	2.8542	2.8542	4.2045		4.3351	2.7365
H11	3.4538	3.4538	2.3095	3.3313	1.0813	2.1795	4.3590	4.3590	2.7365	4.3351		2.6888
H12	3.4538	3.4538	3.3313	2.3095	2.1795	1.0813	4.3590	4.3590	4.3351	2.7365	2.6888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.634	C1	C2	C4	61.634
C1	C2	H8	134.011	C1	C3	C2	56.731
C1	C3	C5	108.615	C1	C3	H9	120.342
C1	C4	C2	56.731	C1	C4	C6	108.615
C1	C4	H10	120.342	C2	C1	C3	61.634
C2	C1	C4	61.634	C2	C1	H7	134.011
C2	C3	C5	108.615	C2	C3	H9	120.342
C2	C4	C6	108.615	C2	C4	H10	120.342
C3	C1	C4	89.449	C3	C1	H7	135.239
C3	C2	C4	89.449	C3	C2	H8	135.239
C3	C5	C6	105.627	C3	C5	H11	125.504
C4	C1	H7	135.239	C4	C2	H8	135.239
C4	C6	C5	105.627	C4	C6	H12	125.504
C5	C3	H9	123.694	C5	C6	H12	128.869
C6	C4	H10	123.694	C6	C5	H11	128.869

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/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	-0.164
2	C	-0.164
3	C	-0.299
4	C	-0.299
5	C	-0.160
6	C	-0.160
7	H	0.203
8	H	0.203
9	H	0.214
10	H	0.214
11	H	0.206
12	H	0.206

<r²>	110.605
(<r²>)^1/2	10.517

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)