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	hartrees
Energy at 0K	-230.869757
Energy at 298.15K	-230.872920
Nuclear repulsion energy	185.628301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3119	8.44
2	A₁	3213	3088	6.20
3	A₁	1988	1911	0.02
4	A₁	1476	1419	0.03
5	A₁	1321	1269	1.68
6	A₁	1186	1140	0.44
7	A₁	1072	1031	27.02
8	A₁	996	957	6.67
9	A₁	627	602	0.22
10	A₂	1007	968	0.00
11	A₂	891	856	0.00
12	A₂	629	605	0.00
13	A₂	470	452	0.00
14	B₁	956	919	0.16
15	B₁	771	741	124.71
16	B₁	401	385	8.80
17	B₂	3238	3113	31.14
18	B₂	3193	3069	2.15
19	B₂	1468	1411	14.83
20	B₂	1422	1367	6.71
21	B₂	1273	1224	0.07
22	B₂	1112	1069	3.12
23	B₂	859	826	34.56
24	B₂	475	456	86.83

Atom	y (Å)	z (Å)
C1	0.633	-1.251
C2	-0.633	-1.251
C3	1.476	-0.134
C4	-1.476	-0.134
C5	0.710	1.070
C6	-0.710	1.070
H7	2.561	-0.136
H8	-2.561	-0.136
H9	1.238	2.022
H10	-1.238	2.022

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2662	1.3996	2.3869	2.3218	2.6813	2.2273	3.3833	3.3281	3.7697
C2	1.2662		2.3869	1.3996	2.6813	2.3218	3.3833	2.2273	3.7697	3.3281
C3	1.3996	2.3869		2.9525	1.4266	2.4959	1.0850	4.0376	2.1688	3.4659
C4	2.3869	1.3996	2.9525		2.4959	1.4266	4.0376	1.0850	3.4659	2.1688
C5	2.3218	2.6813	1.4266	2.4959		1.4206	2.2090	3.4867	1.0885	2.1682
C6	2.6813	2.3218	2.4959	1.4266	1.4206		3.4867	2.2090	2.1682	1.0885
H7	2.2273	3.3833	1.0850	4.0376	2.2090	3.4867		5.1226	2.5315	4.3690
H8	3.3833	2.2273	4.0376	1.0850	3.4867	2.2090	5.1226		4.3690	2.5315
H9	3.3281	3.7697	2.1688	3.4659	1.0885	2.1682	2.5315	4.3690		2.4753
H10	3.7697	3.3281	3.4659	2.1688	2.1682	1.0885	4.3690	2.5315	2.4753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.046	C1	C3	C5	110.478
C1	C3	H7	126.930	C2	C1	C3	127.046
C2	C4	C6	110.478	C2	C4	H8	126.930
C3	C5	C6	122.476	C3	C5	H9	118.546
C4	C6	C5	122.476	C4	C6	H10	118.546
C5	C3	H7	122.592	C5	C6	H10	118.978
C6	C4	H8	122.592	C6	C5	H9	118.978

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/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	0.036
2	C	0.036
3	C	-0.310
4	C	-0.310
5	C	-0.190
6	C	-0.190
7	H	0.239
8	H	0.239
9	H	0.225
10	H	0.225

<r²>	115.301
(<r²>)^1/2	10.738

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)