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	hartrees
Energy at 0K	-229.562236
Energy at 298.15K	-229.565193
Nuclear repulsion energy	187.814002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3087	3.67
2	A₁	3126	3068	0.75
3	A₁	2013	1975	0.05
4	A₁	1491	1463	1.10
5	A₁	1341	1316	0.46
6	A₁	1134	1113	0.74
7	A₁	1098	1077	20.14
8	A₁	1002	983	7.54
9	A₁	603	592	0.27
10	A₂	926	909	0.00
11	A₂	839	823	0.00
12	A₂	593	582	0.00
13	A₂	449	441	0.00
14	B₁	878	862	0.04
15	B₁	726	712	68.31
16	B₁	382	374	4.39
17	B₂	3141	3083	23.94
18	B₂	3112	3054	0.08
19	B₂	1475	1448	5.15
20	B₂	1420	1394	12.27
21	B₂	1240	1217	0.56
22	B₂	1090	1070	2.34
23	B₂	816	800	26.67
24	B₂	425	417	97.23

Atom	y (Å)	z (Å)
C1	0.628	-1.230
C2	-0.628	-1.230
C3	1.459	-0.135
C4	-1.459	-0.135
C5	0.698	1.051
C6	-0.698	1.051
H7	2.554	-0.128
H8	-2.554	-0.128
H9	1.229	2.012
H10	-1.229	2.012

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2566	1.3753	2.3578	2.2827	2.6393	2.2194	3.3683	3.2974	3.7364
C2	1.2566		2.3578	1.3753	2.6393	2.2827	3.3683	2.2194	3.7364	3.2974
C3	1.3753	2.3578		2.9187	1.4089	2.4622	1.0952	4.0139	2.1589	3.4398
C4	2.3578	1.3753	2.9187		2.4622	1.4089	4.0139	1.0952	3.4398	2.1589
C5	2.2827	2.6393	1.4089	2.4622		1.3970	2.1989	3.4601	1.0973	2.1533
C6	2.6393	2.2827	2.4622	1.4089	1.3970		3.4601	2.1989	2.1533	1.0973
H7	2.2194	3.3683	1.0952	4.0139	2.1989	3.4601		5.1090	2.5174	4.3463
H8	3.3683	2.2194	4.0139	1.0952	3.4601	2.1989	5.1090		4.3463	2.5174
H9	3.2974	3.7364	2.1589	3.4398	1.0973	2.1533	2.5174	4.3463		2.4571
H10	3.7364	3.2974	3.4398	2.1589	2.1533	1.0973	4.3463	2.5174	2.4571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.177	C1	C3	C5	110.137
C1	C3	H7	127.524	C2	C1	C3	127.177
C2	C4	C6	110.137	C2	C4	H8	127.524
C3	C5	C6	122.686	C3	C5	H9	118.428
C4	C6	C5	122.686	C4	C6	H10	118.428
C5	C3	H7	122.339	C5	C6	H10	118.886
C6	C4	H8	122.339	C6	C5	H9	118.886

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: LSDA/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	-0.000
2	C	-0.000
3	C	-0.178
4	C	-0.178
5	C	-0.158
6	C	-0.158
7	H	0.169
8	H	0.169
9	H	0.167
10	H	0.167

<r²>	112.523
(<r²>)^1/2	10.608

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)