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	hartrees
Energy at 0K	-229.318059
Energy at 298.15K	-229.321487
Nuclear repulsion energy	187.586102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3447	3102	7.71
2	A₁	3408	3067	14.81
3	A₁	2167	1950	1.51
4	A₁	1592	1432	0.25
5	A₁	1401	1261	0.87
6	A₁	1267	1140	0.02
7	A₁	1104	993	37.12
8	A₁	1064	958	3.55
9	A₁	683	614	0.78
10	A₂	1127	1014	0.00
11	A₂	987	888	0.00
12	A₂	682	614	0.00
13	A₂	506	455	0.00
14	B₁	1076	968	0.11
15	B₁	855	769	142.82
16	B₁	442	398	13.11
17	B₂	3442	3097	33.15
18	B₂	3388	3049	5.65
19	B₂	1622	1460	24.61
20	B₂	1536	1383	3.74
21	B₂	1368	1231	0.03
22	B₂	1208	1087	2.34
23	B₂	931	838	46.05
24	B₂	452	407	155.91

Atom	y (Å)	z (Å)
C1	0.619	-1.237
C2	-0.619	-1.237
C3	1.466	-0.129
C4	-1.466	-0.129
C5	0.710	1.056
C6	-0.710	1.056
H7	2.535	-0.136
H8	-2.535	-0.136
H9	1.223	1.998
H10	-1.223	1.998

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2377	1.3943	2.3606	2.2951	2.6505	2.2098	3.3404	3.2915	3.7232
C2	1.2377		2.3606	1.3943	2.6505	2.2951	3.3404	2.2098	3.7232	3.2915
C3	1.3943	2.3606		2.9313	1.4058	2.4778	1.0693	4.0007	2.1416	3.4289
C4	2.3606	1.3943	2.9313		2.4778	1.4058	4.0007	1.0693	3.4289	2.1416
C5	2.2951	2.6505	1.4058	2.4778		1.4203	2.1800	3.4573	1.0729	2.1507
C6	2.6505	2.2951	2.4778	1.4058	1.4203		3.4573	2.1800	2.1507	1.0729
H7	2.2098	3.3404	1.0693	4.0007	2.1800	3.4573		5.0700	2.5057	4.3222
H8	3.3404	2.2098	4.0007	1.0693	3.4573	2.1800	5.0700		4.3222	2.5057
H9	3.2915	3.7232	2.1416	3.4289	1.0729	2.1507	2.5057	4.3222		2.4463
H10	3.7232	3.2915	3.4289	2.1416	2.1507	1.0729	4.3222	2.5057	2.4463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.397	C1	C3	C5	110.094
C1	C3	H7	127.021	C2	C1	C3	127.397
C2	C4	C6	110.094	C2	C4	H8	127.021
C3	C5	C6	122.510	C3	C5	H9	118.926
C4	C6	C5	122.510	C4	C6	H10	118.926
C5	C3	H7	122.885	C5	C6	H10	118.564
C6	C4	H8	122.885	C6	C5	H9	118.564

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: HF/LANL2DZ

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	0.017
2	C	0.017
3	C	-0.279
4	C	-0.279
5	C	-0.185
6	C	-0.185
7	H	0.231
8	H	0.231
9	H	0.217
10	H	0.217

<r²>	114.172
(<r²>)^1/2	10.685

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)