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	hartrees
Energy at 0K	-230.803975
Energy at 298.15K	-230.806995
Nuclear repulsion energy	188.178124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3087	4.93
2	A₁	3225	3061	5.92
3	A₁	2061	1956	0.09
4	A₁	1517	1440	0.44
5	A₁	1350	1282	0.45
6	A₁	1177	1118	0.13
7	A₁	1104	1048	22.48
8	A₁	1020	968	5.69
9	A₁	616	585	0.39
10	A₂	975	925	0.00
11	A₂	880	836	0.00
12	A₂	600	570	0.00
13	A₂	447	424	0.00
14	B₁	926	879	0.09
15	B₁	760	722	66.39
16	B₁	392	372	4.39
17	B₂	3248	3083	35.37
18	B₂	3209	3046	1.27
19	B₂	1514	1437	11.13
20	B₂	1458	1384	7.09
21	B₂	1289	1224	0.06
22	B₂	1128	1070	1.58
23	B₂	837	794	27.38
24	B₂	390	370	110.29

Atom	y (Å)	z (Å)
C1	0.624	-1.229
C2	-0.624	-1.229
C3	1.459	-0.133
C4	-1.459	-0.133
C5	0.700	1.050
C6	-0.700	1.050
H7	2.542	-0.134
H8	-2.542	-0.134
H9	1.222	2.003
H10	-1.222	2.003

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2472	1.3780	2.3534	2.2804	2.6358	2.2093	3.3500	3.2865	3.7213
C2	1.2472		2.3534	1.3780	2.6358	2.2804	3.3500	2.2093	3.7213	3.2865
C3	1.3780	2.3534		2.9184	1.4057	2.4627	1.0831	4.0016	2.1491	3.4277
C4	2.3534	1.3780	2.9184		2.4627	1.4057	4.0016	1.0831	3.4277	2.1491
C5	2.2804	2.6358	1.4057	2.4627		1.4010	2.1896	3.4523	1.0858	2.1452
C6	2.6358	2.2804	2.4627	1.4057	1.4010		3.4523	2.1896	2.1452	1.0858
H7	2.2093	3.3500	1.0831	4.0016	2.1896	3.4523		5.0847	2.5119	4.3281
H8	3.3500	2.2093	4.0016	1.0831	3.4523	2.1896	5.0847		4.3281	2.5119
H9	3.2865	3.7213	2.1491	3.4277	1.0858	2.1452	2.5119	4.3281		2.4432
H10	3.7213	3.2865	3.4277	2.1491	2.1452	1.0858	4.3281	2.5119	2.4432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.330	C1	C3	C5	110.004
C1	C3	H7	127.292	C2	C1	C3	127.330
C2	C4	C6	110.004	C2	C4	H8	127.292
C3	C5	C6	122.666	C3	C5	H9	118.652
C4	C6	C5	122.666	C4	C6	H10	118.652
C5	C3	H7	122.704	C5	C6	H10	118.682
C6	C4	H8	122.704	C6	C5	H9	118.682

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B1B95/6-31G*

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	-0.008
2	C	-0.008
3	C	-0.173
4	C	-0.173
5	C	-0.162
6	C	-0.162
7	H	0.174
8	H	0.174
9	H	0.169
10	H	0.169

<r²>	112.180
(<r²>)^1/2	10.591

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)