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	hartrees
Energy at 0K	-230.628679
Energy at 298.15K	-230.631558
Nuclear repulsion energy	186.826689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3107	4.89
2	A₁	3115	3083	3.21
3	A₁	1967	1947	0.10
4	A₁	1446	1431	1.00
5	A₁	1288	1275	1.00
6	A₁	1126	1115	0.68
7	A₁	1067	1056	18.80
8	A₁	977	967	5.96
9	A₁	600	593	0.56
10	A₂	916	907	0.00
11	A₂	840	831	0.00
12	A₂	583	577	0.00
13	A₂	435	431	0.00
14	B₁	865	856	0.08
15	B₁	729	722	55.28
16	B₁	378	374	3.68
17	B₂	3134	3102	31.29
18	B₂	3099	3067	0.50
19	B₂	1409	1395	7.72
20	B₂	1384	1370	9.00
21	B₂	1230	1217	0.15
22	B₂	1076	1065	1.22
23	B₂	806	798	24.32
24	B₂	368	364	105.35

Atom	y (Å)	z (Å)
C1	0.630	-1.236
C2	-0.630	-1.236
C3	1.471	-0.136
C4	-1.471	-0.136
C5	0.703	1.058
C6	-0.703	1.058
H7	2.562	-0.133
H8	-2.562	-0.133
H9	1.232	2.017
H10	-1.232	2.017

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2593	1.3842	2.3708	2.2951	2.6530	2.2252	3.3772	3.3081	3.7478
C2	1.2593		2.3708	1.3842	2.6530	2.2951	3.3772	2.2252	3.7478	3.3081
C3	1.3842	2.3708		2.9417	1.4200	2.4807	1.0916	4.0333	2.1668	3.4557
C4	2.3708	1.3842	2.9417		2.4807	1.4200	4.0333	1.0916	3.4557	2.1668
C5	2.2951	2.6530	1.4200	2.4807		1.4065	2.2082	3.4763	1.0949	2.1596
C6	2.6530	2.2951	2.4807	1.4200	1.4065		3.4763	2.2082	2.1596	1.0949
H7	2.2252	3.3772	1.0916	4.0333	2.2082	3.4763		5.1250	2.5288	4.3612
H8	3.3772	2.2252	4.0333	1.0916	3.4763	2.2082	5.1250		4.3612	2.5288
H9	3.3081	3.7478	2.1668	3.4557	1.0949	2.1596	2.5288	4.3612		2.4634
H10	3.7478	3.3081	3.4557	2.1668	2.1596	1.0949	4.3612	2.5288	2.4634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.424	C1	C3	C5	109.853
C1	C3	H7	127.593	C2	C1	C3	127.424
C2	C4	C6	109.853	C2	C4	H8	127.593
C3	C5	C6	122.723	C3	C5	H9	118.419
C4	C6	C5	122.723	C4	C6	H10	118.419
C5	C3	H7	122.554	C5	C6	H10	118.858
C6	C4	H8	122.554	C6	C5	H9	118.858

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.013
2	C	0.013
3	C	-0.172
4	C	-0.172
5	C	-0.076
6	C	-0.076
7	H	0.121
8	H	0.121
9	H	0.114
10	H	0.114

<r²>	113.559
(<r²>)^1/2	10.656

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)