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	hartrees
Energy at 0K	-230.567048
Energy at 298.15K	-230.570151
Nuclear repulsion energy	185.736556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3127	4.07
2	A₁	3143	3100	3.78
3	A₁	1960	1933	0.20
4	A₁	1466	1446	0.41
5	A₁	1311	1293	1.65
6	A₁	1170	1154	0.82
7	A₁	1075	1060	21.52
8	A₁	989	976	5.00
9	A₁	622	613	0.29
10	A₂	950	937	0.00
11	A₂	855	843	0.00
12	A₂	609	601	0.00
13	A₂	463	457	0.00
14	B₁	903	890	0.03
15	B₁	740	730	82.15
16	B₁	390	385	5.33
17	B₂	3165	3122	42.11
18	B₂	3125	3082	0.67
19	B₂	1437	1418	10.65
20	B₂	1411	1392	7.25
21	B₂	1265	1248	0.00
22	B₂	1099	1084	1.17
23	B₂	848	837	30.26
24	B₂	491	484	79.11

Atom	y (Å)	z (Å)
C1	0.635	-1.250
C2	-0.635	-1.250
C3	1.473	-0.135
C4	-1.473	-0.135
C5	0.707	1.069
C6	-0.707	1.069
H7	2.564	-0.134
H8	-2.564	-0.134
H9	1.240	2.026
H10	-1.240	2.026

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2705	1.3944	2.3846	2.3197	2.6793	2.2282	3.3883	3.3307	3.7740
C2	1.2705		2.3846	1.3944	2.6793	2.3197	3.3883	2.2282	3.7740	3.3307
C3	1.3944	2.3846		2.9455	1.4265	2.4904	1.0915	4.0370	2.1732	3.4677
C4	2.3846	1.3944	2.9455		2.4904	1.4265	4.0370	1.0915	3.4677	2.1732
C5	2.3197	2.6793	1.4265	2.4904		1.4148	2.2127	3.4859	1.0949	2.1694
C6	2.6793	2.3197	2.4904	1.4265	1.4148		3.4859	2.2127	2.1694	1.0949
H7	2.2282	3.3883	1.0915	4.0370	2.2127	3.4859		5.1285	2.5340	4.3744
H8	3.3883	2.2282	4.0370	1.0915	3.4859	2.2127	5.1285		4.3744	2.5340
H9	3.3307	3.7740	2.1732	3.4677	1.0949	2.1694	2.5340	4.3744		2.4791
H10	3.7740	3.3307	3.4677	2.1732	2.1694	1.0949	4.3744	2.5340	2.4791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.917	C1	C3	C5	110.635
C1	C3	H7	126.942	C2	C1	C3	126.917
C2	C4	C6	110.635	C2	C4	H8	126.942
C3	C5	C6	122.448	C3	C5	H9	118.474
C4	C6	C5	122.448	C4	C6	H10	118.474
C5	C3	H7	122.423	C5	C6	H10	119.078
C6	C4	H8	122.423	C6	C5	H9	119.078

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: PBEPBE/6-31G

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	0.003
2	C	0.003
3	C	-0.163
4	C	-0.163
5	C	-0.145
6	C	-0.145
7	H	0.155
8	H	0.155
9	H	0.151
10	H	0.151

<r²>	114.863
(<r²>)^1/2	10.717

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)