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	hartrees
Energy at 0K	-230.873519
Energy at 298.15K	-230.876620
HF Energy	-230.873519
Nuclear repulsion energy	188.271631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3093	6.01
2	A₁	3210	3070	4.63
3	A₁	2058	1969	0.06
4	A₁	1499	1434	0.08
5	A₁	1315	1257	1.07
6	A₁	1175	1124	0.07
7	A₁	1082	1035	23.53
8	A₁	1010	966	9.62
9	A₁	629	601	0.31
10	A₂	988	945	0.00
11	A₂	875	837	0.00
12	A₂	613	586	0.00
13	A₂	455	435	0.00
14	B₁	938	898	0.03
15	B₁	752	720	85.92
16	B₁	393	376	7.35
17	B₂	3229	3089	25.57
18	B₂	3194	3055	1.14
19	B₂	1503	1438	14.58
20	B₂	1445	1382	4.73
21	B₂	1272	1216	0.15
22	B₂	1122	1073	1.99
23	B₂	850	813	31.35
24	B₂	411	393	117.06

Atom	y (Å)	z (Å)
C1	0.619	-1.229
C2	-0.619	-1.229
C3	1.454	-0.136
C4	-1.454	-0.136
C5	0.699	1.054
C6	-0.699	1.054
H7	2.536	-0.139
H8	-2.536	-0.139
H9	1.221	2.005
H10	-1.221	2.005

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2383	1.3764	2.3444	2.2848	2.6363	2.2049	3.3379	3.2899	3.7211
C2	1.2383		2.3444	1.3764	2.6363	2.2848	3.3379	2.2049	3.7211	3.2899
C3	1.3764	2.3444		2.9089	1.4094	2.4598	1.0814	3.9903	2.1533	3.4261
C4	2.3444	1.3764	2.9089		2.4598	1.4094	3.9903	1.0814	3.4261	2.1533
C5	2.2848	2.6363	1.4094	2.4598		1.3971	2.1908	3.4475	1.0849	2.1419
C6	2.6363	2.2848	2.4598	1.4094	1.3971		3.4475	2.1908	2.1419	1.0849
H7	2.2049	3.3379	1.0814	3.9903	2.1908	3.4475		5.0716	2.5157	4.3255
H8	3.3379	2.2049	3.9903	1.0814	3.4475	2.1908	5.0716		4.3255	2.5157
H9	3.2899	3.7211	2.1533	3.4261	1.0849	2.1419	2.5157	4.3255		2.4413
H10	3.7211	3.2899	3.4261	2.1533	2.1419	1.0849	4.3255	2.5157	2.4413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.366	C1	C3	C5	110.199
C1	C3	H7	127.160	C2	C1	C3	127.366
C2	C4	C6	110.199	C2	C4	H8	127.160
C3	C5	C6	122.435	C3	C5	H9	118.801
C4	C6	C5	122.435	C4	C6	H10	118.801
C5	C3	H7	122.642	C5	C6	H10	118.764
C6	C4	H8	122.642	C6	C5	H9	118.764

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: wB97X-D/6-311G**

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	-0.032
2	C	-0.032
3	C	-0.096
4	C	-0.096
5	C	-0.122
6	C	-0.122
7	H	0.127
8	H	0.127
9	H	0.123
10	H	0.123

<r²>	112.565
(<r²>)^1/2	10.610

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)