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	hartrees
Energy at 0K	-228.106225
Energy at 298.15K	-228.109769
Nuclear repulsion energy	188.938789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3081	2.63
2	A₁	3374	3046	4.73
3	A₁	2210	1995	1.55
4	A₁	1603	1447	1.73
5	A₁	1390	1254	1.71
6	A₁	1259	1137	0.68
7	A₁	1082	977	17.58
8	A₁	1058	955	14.82
9	A₁	706	638	0.47
10	A₂	1157	1044	0.00
11	A₂	1003	905	0.00
12	A₂	706	637	0.00
13	A₂	530	478	0.00
14	B₁	1098	991	0.12
15	B₁	858	774	108.18
16	B₁	448	404	8.35
17	B₂	3410	3078	20.86
18	B₂	3357	3030	2.75
19	B₂	1615	1458	28.86
20	B₂	1542	1392	0.97
21	B₂	1362	1230	0.43
22	B₂	1206	1088	0.44
23	B₂	955	862	42.78
24	B₂	514	464	137.19

Atom	y (Å)	z (Å)
C1	0.613	-1.229
C2	-0.613	-1.229
C3	1.452	-0.129
C4	-1.452	-0.129
C5	0.704	1.050
C6	-0.704	1.050
H7	2.520	-0.138
H8	-2.520	-0.138
H9	1.218	1.991
H10	-1.218	1.991

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2250	1.3834	2.3390	2.2808	2.6320	2.1977	3.3172	3.2767	3.7042
C2	1.2250		2.3390	1.3834	2.6320	2.2808	3.3172	2.1977	3.7042	3.2767
C3	1.3834	2.3390		2.9035	1.3962	2.4573	1.0682	3.9717	2.1333	3.4094
C4	2.3390	1.3834	2.9035		2.4573	1.3962	3.9717	1.0682	3.4094	2.1333
C5	2.2808	2.6320	1.3962	2.4573		1.4083	2.1695	3.4357	1.0724	2.1403
C6	2.6320	2.2808	2.4573	1.3962	1.4083		3.4357	2.1695	2.1403	1.0724
H7	2.1977	3.3172	1.0682	3.9717	2.1695	3.4357		5.0398	2.4951	4.3016
H8	3.3172	2.1977	3.9717	1.0682	3.4357	2.1695	5.0398		4.3016	2.4951
H9	3.2767	3.7042	2.1333	3.4094	1.0724	2.1403	2.4951	4.3016		2.4361
H10	3.7042	3.2767	3.4094	2.1333	2.1403	1.0724	4.3016	2.4951	2.4361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.347	C1	C3	C5	110.277
C1	C3	H7	126.909	C2	C1	C3	127.347
C2	C4	C6	110.277	C2	C4	H8	126.909
C3	C5	C6	122.376	C3	C5	H9	118.990
C4	C6	C5	122.376	C4	C6	H10	118.990
C5	C3	H7	122.813	C5	C6	H10	118.634
C6	C4	H8	122.813	C6	C5	H9	118.634

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: HF/3-21G*

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	-0.012
2	C	-0.012
3	C	-0.268
4	C	-0.268
5	C	-0.230
6	C	-0.230
7	H	0.260
8	H	0.260
9	H	0.250
10	H	0.250

<r²>	112.437
(<r²>)^1/2	10.604

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)