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	hartrees
Energy at 0K	-229.529087
Energy at 298.15K	-229.532382
Nuclear repulsion energy	187.822869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3130	1.86
2	A₁	3241	3101	1.00
3	A₁	2052	1963	0.81
4	A₁	1503	1438	0.26
5	A₁	1315	1258	3.51
6	A₁	1208	1156	0.01
7	A₁	1090	1043	19.42
8	A₁	1008	964	7.45
9	A₁	651	623	0.13
10	A₂	1017	973	0.00
11	A₂	899	860	0.00
12	A₂	658	629	0.00
13	A₂	490	468	0.00
14	B₁	963	921	0.08
15	B₁	770	737	101.31
16	B₁	403	385	6.84
17	B₂	3267	3126	17.95
18	B₂	3224	3085	0.61
19	B₂	1485	1421	19.95
20	B₂	1452	1389	2.58
21	B₂	1298	1242	0.08
22	B₂	1131	1082	1.10
23	B₂	890	852	32.20
24	B₂	522	499	76.19

Atom	y (Å)	z (Å)
C1	0.624	-1.234
C2	-0.624	-1.234
C3	1.459	-0.134
C4	-1.459	-0.134
C5	0.702	1.057
C6	-0.702	1.057
H7	2.538	-0.136
H8	-2.538	-0.136
H9	1.225	2.005
H10	-1.225	2.005

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2471	1.3817	2.3554	2.2922	2.6467	2.2070	3.3468	3.2942	3.7293
C2	1.2471		2.3554	1.3817	2.6467	2.2922	3.3468	2.2070	3.7293	3.2942
C3	1.3817	2.3554		2.9181	1.4109	2.4671	1.0789	3.9970	2.1512	3.4318
C4	2.3554	1.3817	2.9181		2.4671	1.4109	3.9970	1.0789	3.4318	2.1512
C5	2.2922	2.6467	1.4109	2.4671		1.4037	2.1895	3.4524	1.0828	2.1475
C6	2.6467	2.2922	2.4671	1.4109	1.4037		3.4524	2.1895	2.1475	1.0828
H7	2.2070	3.3468	1.0789	3.9970	2.1895	3.4524		5.0759	2.5112	4.3293
H8	3.3468	2.2070	3.9970	1.0789	3.4524	2.1895	5.0759		4.3293	2.5112
H9	3.2942	3.7293	2.1512	3.4318	1.0828	2.1475	2.5112	4.3293		2.4501
H10	3.7293	3.2942	3.4318	2.1512	2.1475	1.0828	4.3293	2.5112	2.4501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.208	C1	C3	C5	110.334
C1	C3	H7	127.087	C2	C1	C3	127.208
C2	C4	C6	110.334	C2	C4	H8	127.087
C3	C5	C6	122.458	C3	C5	H9	118.647
C4	C6	C5	122.458	C4	C6	H10	118.647
C5	C3	H7	122.579	C5	C6	H10	118.896
C6	C4	H8	122.579	C6	C5	H9	118.896

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B1B95/3-21G

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	-0.266
4	C	-0.266
5	C	-0.206
6	C	-0.206
7	H	0.231
8	H	0.231
9	H	0.229
10	H	0.229

<r²>	112.934
(<r²>)^1/2	10.627

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)