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	hartrees
Energy at 0K	-230.768836
Energy at 298.15K	-230.771926
Nuclear repulsion energy	185.295201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3128	5.13
2	A₁	3124	3100	7.47
3	A₁	1939	1924	0.38
4	A₁	1458	1447	0.46
5	A₁	1289	1279	1.83
6	A₁	1170	1161	0.48
7	A₁	1058	1049	20.40
8	A₁	978	971	3.70
9	A₁	624	619	0.41
10	A₂	946	938	0.00
11	A₂	852	845	0.00
12	A₂	604	600	0.00
13	A₂	458	454	0.00
14	B₁	899	892	0.04
15	B₁	740	735	68.62
16	B₁	393	390	4.35
17	B₂	3147	3123	53.93
18	B₂	3106	3083	1.33
19	B₂	1426	1416	14.90
20	B₂	1396	1385	1.25
21	B₂	1264	1254	0.06
22	B₂	1091	1083	0.56
23	B₂	853	846	30.35
24	B₂	493	489	79.63

Atom	y (Å)	z (Å)
C1	0.635	-1.255
C2	-0.635	-1.255
C3	1.474	-0.135
C4	-1.474	-0.135
C5	0.710	1.074
C6	-0.710	1.074
H7	2.565	-0.136
H8	-2.565	-0.136
H9	1.243	2.030
H10	-1.243	2.030

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2707	1.3996	2.3885	2.3305	2.6898	2.2303	3.3900	3.3405	3.7838
C2	1.2707		2.3885	1.3996	2.6898	2.3305	3.3900	2.2303	3.7838	3.3405
C3	1.3996	2.3885		2.9480	1.4301	2.4959	1.0907	4.0387	2.1766	3.4734
C4	2.3885	1.3996	2.9480		2.4959	1.4301	4.0387	1.0907	3.4734	2.1766
C5	2.3305	2.6898	1.4301	2.4959		1.4194	2.2150	3.4909	1.0941	2.1737
C6	2.6898	2.3305	2.4959	1.4301	1.4194		3.4909	2.2150	2.1737	1.0941
H7	2.2303	3.3900	1.0907	4.0387	2.2150	3.4909		5.1294	2.5375	4.3803
H8	3.3900	2.2303	4.0387	1.0907	3.4909	2.2150	5.1294		4.3803	2.5375
H9	3.3405	3.7838	2.1766	3.4734	1.0941	2.1737	2.5375	4.3803		2.4853
H10	3.7838	3.3405	3.4734	2.1766	2.1737	1.0941	4.3803	2.5375	2.4853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.812	C1	C3	C5	110.882
C1	C3	H7	126.728	C2	C1	C3	126.812
C2	C4	C6	110.882	C2	C4	H8	126.728
C3	C5	C6	122.306	C3	C5	H9	118.542
C4	C6	C5	122.306	C4	C6	H10	118.542
C5	C3	H7	122.390	C5	C6	H10	119.152
C6	C4	H8	122.390	C6	C5	H9	119.152

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: BLYP/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	-0.120
4	C	-0.120
5	C	-0.103
6	C	-0.103
7	H	0.115
8	H	0.115
9	H	0.111
10	H	0.111

<r²>	115.396
(<r²>)^1/2	10.742

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)