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	hartrees
Energy at 0K	-229.640425
Energy at 298.15K	-229.643702
Nuclear repulsion energy	187.143748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3123	2.34
2	A₁	3207	3095	2.04
3	A₁	2022	1951	1.07
4	A₁	1494	1441	0.16
5	A₁	1301	1255	3.50
6	A₁	1201	1159	0.01
7	A₁	1075	1037	18.72
8	A₁	998	963	6.16
9	A₁	654	631	0.19
10	A₂	1001	966	0.00
11	A₂	887	856	0.00
12	A₂	650	627	0.00
13	A₂	484	467	0.00
14	B₁	948	915	0.11
15	B₁	760	733	87.97
16	B₁	406	391	5.80
17	B₂	3232	3119	24.10
18	B₂	3191	3079	0.81
19	B₂	1472	1421	20.57
20	B₂	1435	1385	0.26
21	B₂	1293	1247	0.17
22	B₂	1119	1080	0.70
23	B₂	894	863	33.20
24	B₂	530	511	77.53

Atom	y (Å)	z (Å)
C1	0.625	-1.242
C2	-0.625	-1.242
C3	1.461	-0.134
C4	-1.461	-0.134
C5	0.704	1.064
C6	-0.704	1.064
H7	2.542	-0.137
H8	-2.542	-0.137
H9	1.231	2.012
H10	-1.231	2.012

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2508	1.3873	2.3618	2.3068	2.6614	2.2117	3.3540	3.3095	3.7460
C2	1.2508		2.3618	1.3873	2.6614	2.3068	3.3540	2.2117	3.7460	3.3095
C3	1.3873	2.3618		2.9210	1.4164	2.4741	1.0810	4.0020	2.1580	3.4424
C4	2.3618	1.3873	2.9210		2.4741	1.4164	4.0020	1.0810	3.4424	2.1580
C5	2.3068	2.6614	1.4164	2.4741		1.4087	2.1948	3.4609	1.0847	2.1553
C6	2.6614	2.3068	2.4741	1.4164	1.4087		3.4609	2.1948	2.1553	1.0847
H7	2.2117	3.3540	1.0810	4.0020	2.1948	3.4609		5.0830	2.5170	4.3419
H8	3.3540	2.2117	4.0020	1.0810	3.4609	2.1948	5.0830		4.3419	2.5170
H9	3.3095	3.7460	2.1580	3.4424	1.0847	2.1553	2.5170	4.3419		2.4625
H10	3.7460	3.3095	3.4424	2.1580	2.1553	1.0847	4.3419	2.5170	2.4625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.013	C1	C3	C5	110.719
C1	C3	H7	126.844	C2	C1	C3	127.013
C2	C4	C6	110.719	C2	C4	H8	126.844
C3	C5	C6	122.267	C3	C5	H9	118.670
C4	C6	C5	122.267	C4	C6	H10	118.670
C5	C3	H7	122.437	C5	C6	H10	119.062
C6	C4	H8	122.437	C6	C5	H9	119.062

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/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	0.010
2	C	0.010
3	C	-0.239
4	C	-0.239
5	C	-0.175
6	C	-0.175
7	H	0.203
8	H	0.203
9	H	0.201
10	H	0.201

<r²>	113.665
(<r²>)^1/2	10.661

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)