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	hartrees
Energy at 0K	-36.090143
Energy at 298.15K	-36.093164
Nuclear repulsion energy	89.599185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3125	12.88
2	A₁	3189	3088	10.95
3	A₁	1989	1927	0.01
4	A₁	1472	1425	0.15
5	A₁	1321	1280	0.93
6	A₁	1167	1130	0.65
7	A₁	1066	1032	32.46
8	A₁	990	959	5.89
9	A₁	608	589	0.11
10	A₂	993	962	0.00
11	A₂	897	869	0.00
12	A₂	587	568	0.00
13	A₂	425	412	0.00
14	B₁	956	926	0.01
15	B₁	782	758	140.35
16	B₁	392	380	8.17
17	B₂	3221	3119	36.29
18	B₂	3157	3057	3.21
19	B₂	1459	1413	16.09
20	B₂	1405	1361	6.55
21	B₂	1263	1224	0.12
22	B₂	1104	1069	3.18
23	B₂	825	799	31.29
24	B₂	416	403	93.98

Atom	y (Å)	z (Å)
C1	0.644	-1.266
C2	-0.644	-1.266
C3	1.493	-0.133
C4	-1.493	-0.133
C5	0.718	1.082
C6	-0.718	1.082
H7	2.584	-0.138
H8	-2.584	-0.138
H9	1.248	2.040
H10	-1.248	2.040

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2879	1.4169	2.4196	2.3496	2.7148	2.2438	3.4189	3.3613	3.8096
C2	1.2879		2.4196	1.4169	2.7148	2.3496	3.4189	2.2438	3.8096	3.3613
C3	1.4169	2.4196		2.9869	1.4410	2.5230	1.0901	4.0770	2.1865	3.4981
C4	2.4196	1.4169	2.9869		2.5230	1.4410	4.0770	1.0901	3.4981	2.1865
C5	2.3496	2.7148	1.4410	2.5230		1.4359	2.2293	3.5198	1.0950	2.1871
C6	2.7148	2.3496	2.5230	1.4410	1.4359		3.5198	2.2293	2.1871	1.0950
H7	2.2438	3.4189	1.0901	4.0770	2.2293	3.5198		5.1670	2.5552	4.4076
H8	3.4189	2.2438	4.0770	1.0901	3.5198	2.2293	5.1670		4.4076	2.5552
H9	3.3613	3.8096	2.1865	3.4981	1.0950	2.1871	2.5552	4.4076		2.4962
H10	3.8096	3.3613	3.4981	2.1865	2.1871	1.0950	4.4076	2.5552	2.4962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.840	C1	C3	C5	110.602
C1	C3	H7	126.531	C2	C1	C3	126.840
C2	C4	C6	110.602	C2	C4	H8	126.531
C3	C5	C6	122.559	C3	C5	H9	118.485
C4	C6	C5	122.559	C4	C6	H10	118.485
C5	C3	H7	122.868	C5	C6	H10	118.956
C6	C4	H8	122.868	C6	C5	H9	118.956

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/CEP-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	0.010
2	C	0.010
3	C	-0.328
4	C	-0.328
5	C	-0.233
6	C	-0.233
7	H	0.292
8	H	0.292
9	H	0.258
10	H	0.258

<r²>	93.683
(<r²>)^1/2	9.679

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)