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	hartrees
Energy at 0K	-229.650767
Energy at 298.15K	-229.653819
Nuclear repulsion energy	188.799460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	3093	4.30
2	A₁	3107	3073	0.03
3	A₁	2001	1980	0.01
4	A₁	1470	1454	1.35
5	A₁	1315	1301	0.92
6	A₁	1119	1106	0.16
7	A₁	1089	1077	19.54
8	A₁	992	981	11.15
9	A₁	608	602	0.22
10	A₂	943	933	0.00
11	A₂	841	832	0.00
12	A₂	610	603	0.00
13	A₂	463	458	0.00
14	B₁	891	882	0.04
15	B₁	721	713	81.35
16	B₁	381	377	6.32
17	B₂	3124	3090	12.00
18	B₂	3093	3059	0.03
19	B₂	1453	1437	5.90
20	B₂	1408	1393	11.24
21	B₂	1227	1214	0.80
22	B₂	1079	1067	2.67
23	B₂	827	818	31.49
24	B₂	448	443	99.23

Atom	y (Å)	z (Å)
C1	0.623	-1.223
C2	-0.623	-1.223
C3	1.453	-0.135
C4	-1.453	-0.135
C5	0.695	1.045
C6	-0.695	1.045
H7	2.544	-0.128
H8	-2.544	-0.128
H9	1.224	2.003
H10	-1.224	2.003

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2456	1.3688	2.3437	2.2698	2.6236	2.2108	3.3502	3.2813	3.7168
C2	1.2456		2.3437	1.3688	2.6236	2.2698	3.3502	2.2108	3.7168	3.2813
C3	1.3688	2.3437		2.9056	1.4026	2.4507	1.0907	3.9963	2.1497	3.4251
C4	2.3437	1.3688	2.9056		2.4507	1.4026	3.9963	1.0907	3.4251	2.1497
C5	2.2698	2.6236	1.4026	2.4507		1.3900	2.1897	3.4447	1.0934	2.1441
C6	2.6236	2.2698	2.4507	1.4026	1.3900		3.4447	2.1897	2.1441	1.0934
H7	2.2108	3.3502	1.0907	3.9963	2.1897	3.4447		5.0870	2.5067	4.3280
H8	3.3502	2.2108	3.9963	1.0907	3.4447	2.1897	5.0870		4.3280	2.5067
H9	3.2813	3.7168	2.1497	3.4251	1.0934	2.1441	2.5067	4.3280		2.4470
H10	3.7168	3.2813	3.4251	2.1497	2.1441	1.0934	4.3280	2.5067	2.4470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.330	C1	C3	C5	109.965
C1	C3	H7	127.664	C2	C1	C3	127.330
C2	C4	C6	109.965	C2	C4	H8	127.664
C3	C5	C6	122.705	C3	C5	H9	118.390
C4	C6	C5	122.705	C4	C6	H10	118.390
C5	C3	H7	122.371	C5	C6	H10	118.905
C6	C4	H8	122.371	C6	C5	H9	118.905

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: LSDA/cc-pVTZ

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	0.011
2	C	0.011
3	C	-0.150
4	C	-0.150
5	C	-0.111
6	C	-0.111
7	H	0.127
8	H	0.127
9	H	0.123
10	H	0.123

<r²>	112.181
(<r²>)^1/2	10.592

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)