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	hartrees
Energy at 0K	-229.344948
Energy at 298.15K	-229.348078
Nuclear repulsion energy	185.992668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3132	1.87
2	A₁	3133	3105	0.75
3	A₁	1957	1939	0.55
4	A₁	1450	1436	0.00
5	A₁	1276	1264	4.17
6	A₁	1172	1161	0.18
7	A₁	1063	1053	19.09
8	A₁	974	965	6.32
9	A₁	631	625	0.12
10	A₂	949	940	0.00
11	A₂	848	840	0.00
12	A₂	622	617	0.00
13	A₂	466	462	0.00
14	B₁	899	891	0.10
15	B₁	729	722	94.51
16	B₁	387	384	6.19
17	B₂	3156	3127	24.26
18	B₂	3117	3089	0.26
19	B₂	1417	1404	20.20
20	B₂	1396	1383	0.43
21	B₂	1260	1248	0.05
22	B₂	1088	1078	1.00
23	B₂	861	853	30.23
24	B₂	515	511	69.03

Atom	y (Å)	z (Å)
C1	0.632	-1.248
C2	-0.632	-1.248
C3	1.470	-0.136
C4	-1.470	-0.136
C5	0.707	1.069
C6	-0.707	1.069
H7	2.561	-0.136
H8	-2.561	-0.136
H9	1.239	2.025
H10	-1.239	2.025

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2642	1.3924	2.3783	2.3178	2.6755	2.2260	3.3808	3.3282	3.7696
C2	1.2642		2.3783	1.3924	2.6755	2.3178	3.3808	2.2260	3.7696	3.3282
C3	1.3924	2.3783		2.9409	1.4266	2.4882	1.0904	4.0313	2.1729	3.4656
C4	2.3783	1.3924	2.9409		2.4882	1.4266	4.0313	1.0904	3.4656	2.1729
C5	2.3178	2.6755	1.4266	2.4882		1.4132	2.2115	3.4826	1.0942	2.1679
C6	2.6755	2.3178	2.4882	1.4266	1.4132		3.4826	2.2115	2.1679	1.0942
H7	2.2260	3.3808	1.0904	4.0313	2.2115	3.4826		5.1217	2.5330	4.3715
H8	3.3808	2.2260	4.0313	1.0904	3.4826	2.2115	5.1217		4.3715	2.5330
H9	3.3282	3.7696	2.1729	3.4656	1.0942	2.1679	2.5330	4.3715		2.4786
H10	3.7696	3.3282	3.4656	2.1729	2.1679	1.0942	4.3715	2.5330	2.4786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.021	C1	C3	C5	110.606
C1	C3	H7	127.004	C2	C1	C3	127.021
C2	C4	C6	110.606	C2	C4	H8	127.004
C3	C5	C6	122.374	C3	C5	H9	118.493
C4	C6	C5	122.374	C4	C6	H10	118.493
C5	C3	H7	122.390	C5	C6	H10	119.133
C6	C4	H8	122.390	C6	C5	H9	119.133

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: PBEPBE/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	0.018
2	C	0.018
3	C	-0.259
4	C	-0.259
5	C	-0.186
6	C	-0.186
7	H	0.212
8	H	0.212
9	H	0.214
10	H	0.214

<r²>	114.763
(<r²>)^1/2	10.713

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)