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	hartrees
Energy at 0K	-36.144433
Energy at 298.15K	-36.147181
Nuclear repulsion energy	89.972503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3095	10.13
2	A₁	3170	3061	8.94
3	A₁	2021	1951	0.06
4	A₁	1482	1431	1.09
5	A₁	1325	1280	0.19
6	A₁	1141	1102	0.22
7	A₁	1078	1041	29.88
8	A₁	995	961	7.26
9	A₁	593	573	0.11
10	A₂	967	934	0.00
11	A₂	879	849	0.00
12	A₂	557	538	0.00
13	A₂	358	346	0.00
14	B₁	929	897	0.02
15	B₁	769	742	122.78
16	B₁	380	367	6.79
17	B₂	3200	3090	28.67
18	B₂	3142	3034	2.41
19	B₂	1466	1416	14.60
20	B₂	1408	1360	5.10
21	B₂	1254	1211	0.54
22	B₂	1095	1057	3.52
23	B₂	796	769	26.95
24	B₂	302	292	118.44

Atom	y (Å)	z (Å)
C1	0.641	-1.259
C2	-0.641	-1.259
C3	1.488	-0.133
C4	-1.488	-0.133
C5	0.714	1.075
C6	-0.714	1.075
H7	2.580	-0.137
H8	-2.580	-0.137
H9	1.244	2.034
H10	-1.244	2.034

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2821	1.4089	2.4084	2.3345	2.6984	2.2404	3.4111	3.3479	3.7946
C2	1.2821		2.4084	1.4089	2.6984	2.3345	3.4111	2.2404	3.7946	3.3479
C3	1.4089	2.4084		2.9757	1.4339	2.5112	1.0924	4.0681	2.1806	3.4873
C4	2.4084	1.4089	2.9757		2.5112	1.4339	4.0681	1.0924	3.4873	2.1806
C5	2.3345	2.6984	1.4339	2.5112		1.4283	2.2248	3.5100	1.0965	2.1810
C6	2.6984	2.3345	2.5112	1.4339	1.4283		3.5100	2.2248	2.1810	1.0965
H7	2.2404	3.4111	1.0924	4.0681	2.2248	3.5100		5.1605	2.5491	4.3979
H8	3.4111	2.2404	4.0681	1.0924	3.5100	2.2248	5.1605		4.3979	2.5491
H9	3.3479	3.7946	2.1806	3.4873	1.0965	2.1810	2.5491	4.3979		2.4888
H10	3.7946	3.3479	3.4873	2.1806	2.1810	1.0965	4.3979	2.5491	2.4888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.943	C1	C3	C5	110.403
C1	C3	H7	126.731	C2	C1	C3	126.943
C2	C4	C6	110.403	C2	C4	H8	126.731
C3	C5	C6	122.654	C3	C5	H9	118.423
C4	C6	C5	122.654	C4	C6	H10	118.423
C5	C3	H7	122.866	C5	C6	H10	118.922
C6	C4	H8	122.866	C6	C5	H9	118.922

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/CEP-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	-0.007
2	C	-0.007
3	C	-0.325
4	C	-0.325
5	C	-0.256
6	C	-0.256
7	H	0.310
8	H	0.310
9	H	0.278
10	H	0.278

<r²>	92.768
(<r²>)^1/2	9.632

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)