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	hartrees
Energy at 0K	-230.817726
Energy at 298.15K	-230.820739
Nuclear repulsion energy	187.610463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3090	5.13
2	A₁	3204	3065	5.94
3	A₁	2038	1950	0.07
4	A₁	1508	1442	0.49
5	A₁	1342	1284	0.71
6	A₁	1174	1123	0.21
7	A₁	1097	1050	23.09
8	A₁	1014	970	5.45
9	A₁	619	592	0.40
10	A₂	965	923	0.00
11	A₂	872	835	0.00
12	A₂	596	570	0.00
13	A₂	442	423	0.00
14	B₁	916	877	0.07
15	B₁	755	722	69.20
16	B₁	392	375	4.50
17	B₂	3226	3086	37.96
18	B₂	3188	3050	1.15
19	B₂	1496	1432	11.88
20	B₂	1446	1384	6.58
21	B₂	1286	1230	0.06
22	B₂	1121	1072	1.59
23	B₂	839	802	28.16
24	B₂	400	383	111.08

Atom	y (Å)	z (Å)
C1	0.626	-1.234
C2	-0.626	-1.234
C3	1.461	-0.134
C4	-1.461	-0.134
C5	0.702	1.055
C6	-0.702	1.055
H7	2.547	-0.135
H8	-2.547	-0.135
H9	1.227	2.009
H10	-1.227	2.009

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2513	1.3817	2.3593	2.2907	2.6467	2.2136	3.3577	3.2983	3.7349
C2	1.2513		2.3593	1.3817	2.6467	2.2907	3.3577	2.2136	3.7349	3.2983
C3	1.3817	2.3593		2.9225	1.4107	2.4687	1.0857	4.0083	2.1554	3.4376
C4	2.3593	1.3817	2.9225		2.4687	1.4107	4.0083	1.0857	3.4376	2.1554
C5	2.2907	2.6467	1.4107	2.4687		1.4044	2.1954	3.4603	1.0884	2.1519
C6	2.6467	2.2907	2.4687	1.4107	1.4044		3.4603	2.1954	2.1519	1.0884
H7	2.2136	3.3577	1.0857	4.0083	2.1954	3.4603		5.0940	2.5176	4.3402
H8	3.3577	2.2136	4.0083	1.0857	3.4603	2.1954	5.0940		4.3402	2.5176
H9	3.2983	3.7349	2.1554	3.4376	1.0884	2.1519	2.5176	4.3402		2.4537
H10	3.7349	3.2983	3.4376	2.1554	2.1519	1.0884	4.3402	2.5176	2.4537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.212	C1	C3	C5	110.236
C1	C3	H7	127.155	C2	C1	C3	127.212
C2	C4	C6	110.236	C2	C4	H8	127.155
C3	C5	C6	122.552	C3	C5	H9	118.628
C4	C6	C5	122.552	C4	C6	H10	118.628
C5	C3	H7	122.609	C5	C6	H10	118.820
C6	C4	H8	122.609	C6	C5	H9	118.820

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3PW91/6-31G*

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	-0.006
2	C	-0.006
3	C	-0.184
4	C	-0.184
5	C	-0.164
6	C	-0.164
7	H	0.179
8	H	0.179
9	H	0.174
10	H	0.174

<r²>	112.731
(<r²>)^1/2	10.617

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)