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	hartrees
Energy at 0K	-230.700398
Energy at 298.15K	-230.703360
HF Energy	-230.700398
Nuclear repulsion energy	187.237421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3095	6.03
2	A₁	3109	3072	2.20
3	A₁	1959	1935	0.05
4	A₁	1447	1429	1.82
5	A₁	1287	1272	1.15
6	A₁	1126	1113	0.27
7	A₁	1066	1053	21.07
8	A₁	977	965	7.83
9	A₁	604	596	0.38
10	A₂	928	917	0.00
11	A₂	839	829	0.00
12	A₂	589	582	0.00
13	A₂	445	440	0.00
14	B₁	882	871	0.00
15	B₁	723	715	77.33
16	B₁	380	375	5.76
17	B₂	3130	3092	26.63
18	B₂	3094	3057	0.37
19	B₂	1415	1398	9.64
20	B₂	1391	1374	5.91
21	B₂	1235	1220	0.24
22	B₂	1076	1063	1.69
23	B₂	820	810	30.04
24	B₂	422	417	102.53

Atom	y (Å)	z (Å)
C1	0.627	-1.235
C2	-0.627	-1.235
C3	1.465	-0.137
C4	-1.465	-0.137
C5	0.701	1.058
C6	-0.701	1.058
H7	2.554	-0.138
H8	-2.554	-0.138
H9	1.228	2.016
H10	-1.228	2.016

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2540	1.3815	2.3630	2.2944	2.6501	2.2176	3.3652	3.3059	3.7427
C2	1.2540		2.3630	1.3815	2.6501	2.2944	3.3652	2.2176	3.7427	3.3059
C3	1.3815	2.3630		2.9309	1.4187	2.4744	1.0890	4.0199	2.1660	3.4478
C4	2.3630	1.3815	2.9309		2.4744	1.4187	4.0199	1.0890	3.4478	2.1660
C5	2.2944	2.6501	1.4187	2.4744		1.4024	2.2059	3.4685	1.0928	2.1534
C6	2.6501	2.2944	2.4744	1.4187	1.4024		3.4685	2.2059	2.1534	1.0928
H7	2.2176	3.3652	1.0890	4.0199	2.2059	3.4685		5.1089	2.5300	4.3525
H8	3.3652	2.2176	4.0199	1.0890	3.4685	2.2059	5.1089		4.3525	2.5300
H9	3.3059	3.7427	2.1660	3.4478	1.0928	2.1534	2.5300	4.3525		2.4552
H10	3.7427	3.3059	3.4478	2.1660	2.1534	1.0928	4.3525	2.5300	2.4552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.366	C1	C3	C5	110.039
C1	C3	H7	127.300	C2	C1	C3	127.366
C2	C4	C6	110.039	C2	C4	H8	127.300
C3	C5	C6	122.595	C3	C5	H9	118.606
C4	C6	C5	122.595	C4	C6	H10	118.606
C5	C3	H7	122.661	C5	C6	H10	118.799
C6	C4	H8	122.661	C6	C5	H9	118.799

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.026
2	C	-0.026
3	C	-0.108
4	C	-0.108
5	C	-0.098
6	C	-0.098
7	H	0.122
8	H	0.122
9	H	0.110
10	H	0.110

<r²>	113.859
(<r²>)^1/2	10.670

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)