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	hartrees
Energy at 0K	-229.437267
Energy at 298.15K	-229.440480
Nuclear repulsion energy	189.221743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3061	6.79
2	A₁	3333	3028	12.79
3	A₁	2193	1992	0.00
4	A₁	1590	1445	0.22
5	A₁	1384	1258	0.86
6	A₁	1230	1118	1.13
7	A₁	1072	974	21.48
8	A₁	1064	967	16.42
9	A₁	670	609	0.73
10	A₂	1094	994	0.00
11	A₂	962	874	0.00
12	A₂	633	575	0.00
13	A₂	453	412	0.00
14	B₁	1048	952	0.01
15	B₁	832	756	91.28
16	B₁	429	390	8.37
17	B₂	3366	3058	31.94
18	B₂	3315	3012	4.64
19	B₂	1630	1481	24.67
20	B₂	1527	1387	3.06
21	B₂	1355	1231	0.02
22	B₂	1199	1089	1.19
23	B₂	897	815	33.70
24	B₂	325	295	187.47

Atom	y (Å)	z (Å)
C1	0.609	-1.225
C2	-0.609	-1.225
C3	1.452	-0.128
C4	-1.452	-0.128
C5	0.705	1.044
C6	-0.705	1.044
H7	2.525	-0.136
H8	-2.525	-0.136
H9	1.219	1.991
H10	-1.219	1.991

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2187	1.3831	2.3350	2.2715	2.6226	2.2035	3.3180	3.2728	3.6988
C2	1.2187		2.3350	1.3831	2.6226	2.2715	3.3180	2.2035	3.6988	3.2728
C3	1.3831	2.3350		2.9043	1.3906	2.4553	1.0727	3.9770	2.1318	3.4092
C4	2.3350	1.3831	2.9043		2.4553	1.3906	3.9770	1.0727	3.4092	2.1318
C5	2.2715	2.6226	1.3906	2.4553		1.4099	2.1692	3.4388	1.0765	2.1436
C6	2.6226	2.2715	2.4553	1.3906	1.4099		3.4388	2.1692	2.1436	1.0765
H7	2.2035	3.3180	1.0727	3.9770	2.1692	3.4388		5.0497	2.4957	4.3053
H8	3.3180	2.2035	3.9770	1.0727	3.4388	2.1692	5.0497		4.3053	2.4957
H9	3.2728	3.6988	2.1318	3.4092	1.0765	2.1436	2.4957	4.3053		2.4371
H10	3.6988	3.2728	3.4092	2.1318	2.1436	1.0765	4.3053	2.4957	2.4371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.544	C1	C3	C5	109.955
C1	C3	H7	127.141	C2	C1	C3	127.544
C2	C4	C6	109.955	C2	C4	H8	127.141
C3	C5	C6	122.501	C3	C5	H9	119.003
C4	C6	C5	122.501	C4	C6	H10	119.003
C5	C3	H7	122.903	C5	C6	H10	118.497
C6	C4	H8	122.903	C6	C5	H9	118.497

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: HF/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	-0.047
2	C	-0.047
3	C	-0.072
4	C	-0.072
5	C	-0.108
6	C	-0.108
7	H	0.117
8	H	0.117
9	H	0.110
10	H	0.110

<r²>	112.066
(<r²>)^1/2	10.586

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)