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	hartrees
Energy at 0K	-230.838738
Energy at 298.15K	-230.841741
HF Energy	-230.838738
Nuclear repulsion energy	187.446145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3100	7.65
2	A₁	3124	3077	4.53
3	A₁	1954	1924	0.23
4	A₁	1452	1430	2.43
5	A₁	1285	1265	1.36
6	A₁	1137	1120	0.15
7	A₁	1062	1046	20.70
8	A₁	978	963	7.22
9	A₁	614	605	0.44
10	A₂	941	926	0.00
11	A₂	844	832	0.00
12	A₂	584	575	0.00
13	A₂	440	433	0.00
14	B₁	892	879	0.00
15	B₁	727	716	77.60
16	B₁	383	377	5.85
17	B₂	3144	3096	36.50
18	B₂	3109	3061	0.70
19	B₂	1418	1397	12.44
20	B₂	1391	1370	1.90
21	B₂	1245	1226	0.10
22	B₂	1081	1064	1.25
23	B₂	833	820	30.99
24	B₂	427	421	104.56

Atom	y (Å)	z (Å)
C1	0.626	-1.237
C2	-0.626	-1.237
C3	1.461	-0.135
C4	-1.461	-0.135
C5	0.702	1.059
C6	-0.702	1.059
H7	2.545	-0.133
H8	-2.545	-0.133
H9	1.230	2.009
H10	-1.230	2.009

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2518	1.3825	2.3599	2.2967	2.6516	2.2141	3.3578	3.3013	3.7389
C2	1.2518		2.3599	1.3825	2.6516	2.2967	3.3578	2.2141	3.7389	3.3013
C3	1.3825	2.3599		2.9221	1.4148	2.4701	1.0844	4.0065	2.1561	3.4408
C4	2.3599	1.3825	2.9221		2.4701	1.4148	4.0065	1.0844	3.4408	2.1561
C5	2.2967	2.6516	1.4148	2.4701		1.4030	2.1957	3.4588	1.0873	2.1529
C6	2.6516	2.2967	2.4701	1.4148	1.4030		3.4588	2.1957	2.1529	1.0873
H7	2.2141	3.3578	1.0844	4.0065	2.1957	3.4588		5.0909	2.5135	4.3411
H8	3.3578	2.2141	4.0065	1.0844	3.4588	2.1957	5.0909		4.3411	2.5135
H9	3.3013	3.7389	2.1561	3.4408	1.0873	2.1529	2.5135	4.3411		2.4608
H10	3.7389	3.3013	3.4408	2.1561	2.1529	1.0873	4.3411	2.5135	2.4608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.162	C1	C3	C5	110.369
C1	C3	H7	127.249	C2	C1	C3	127.162
C2	C4	C6	110.369	C2	C4	H8	127.249
C3	C5	C6	122.469	C3	C5	H9	118.427
C4	C6	C5	122.469	C4	C6	H10	118.427
C5	C3	H7	122.381	C5	C6	H10	119.104
C6	C4	H8	122.381	C6	C5	H9	119.104

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.279
2	C	-0.279
3	C	-0.187
4	C	-0.187
5	C	-0.161
6	C	-0.161
7	H	0.314
8	H	0.314
9	H	0.313
10	H	0.313

<r²>	113.718
(<r²>)^1/2	10.664

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)