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	hartrees
Energy at 0K	-229.457185
Energy at 298.15K	-229.460386
HF Energy	-229.457185
Nuclear repulsion energy	189.515281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3067	6.40
2	A₁	3339	3034	9.56
3	A₁	2198	1997	1.06
4	A₁	1592	1446	0.01
5	A₁	1383	1256	0.96
6	A₁	1233	1120	1.45
7	A₁	1070	972	22.50
8	A₁	1063	966	16.31
9	A₁	671	610	0.77
10	A₂	1070	972	0.00
11	A₂	962	874	0.00
12	A₂	602	547	0.00
13	A₂	449	408	0.00
14	B₁	1045	950	0.02
15	B₁	831	755	94.80
16	B₁	430	391	8.74
17	B₂	3373	3064	24.50
18	B₂	3322	3018	3.84
19	B₂	1625	1476	24.10
20	B₂	1529	1389	2.07
21	B₂	1357	1233	0.01
22	B₂	1200	1090	1.36
23	B₂	900	818	36.37
24	B₂	336	305	194.01

Atom	y (Å)	z (Å)
C1	0.608	-1.223
C2	-0.608	-1.223
C3	1.450	-0.129
C4	-1.450	-0.129
C5	0.704	1.043
C6	-0.704	1.043
H7	2.521	-0.137
H8	-2.521	-0.137
H9	1.217	1.988
H10	-1.217	1.988

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2167	1.3804	2.3309	2.2681	2.6187	2.1996	3.3125	3.2683	3.6936
C2	1.2167		2.3309	1.3804	2.6187	2.2681	3.3125	2.1996	3.6936	3.2683
C3	1.3804	2.3309		2.8991	1.3886	2.4516	1.0715	3.9706	2.1293	3.4045
C4	2.3309	1.3804	2.8991		2.4516	1.3886	3.9706	1.0715	3.4045	2.1293
C5	2.2681	2.6187	1.3886	2.4516		1.4081	2.1666	3.4342	1.0753	2.1409
C6	2.6187	2.2681	2.4516	1.3886	1.4081		3.4342	2.1666	2.1409	1.0753
H7	2.1996	3.3125	1.0715	3.9706	2.1666	3.4342		5.0421	2.4933	4.2999
H8	3.3125	2.1996	3.9706	1.0715	3.4342	2.1666	5.0421		4.2999	2.4933
H9	3.2683	3.6936	2.1293	3.4045	1.0753	2.1409	2.4933	4.2999		2.4339
H10	3.6936	3.2683	3.4045	2.1293	2.1409	1.0753	4.2999	2.4933	2.4339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.545	C1	C3	C5	109.984
C1	C3	H7	127.093	C2	C1	C3	127.545
C2	C4	C6	109.984	C2	C4	H8	127.093
C3	C5	C6	122.471	C3	C5	H9	119.038
C4	C6	C5	122.471	C4	C6	H10	119.038
C5	C3	H7	122.923	C5	C6	H10	118.491
C6	C4	H8	122.923	C6	C5	H9	118.491

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: HF/TZVP

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	-0.026
2	C	-0.026
3	C	-0.107
4	C	-0.107
5	C	-0.123
6	C	-0.123
7	H	0.133
8	H	0.133
9	H	0.124
10	H	0.124

<r²>	112.000
(<r²>)^1/2	10.583

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)