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	hartrees
Energy at 0K	-230.881429
Energy at 298.15K	-230.884398
Nuclear repulsion energy	186.467260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3104	6.92
2	A₁	3093	3081	5.78
3	A₁	1935	1928	0.10
4	A₁	1436	1430	0.80
5	A₁	1266	1261	2.05
6	A₁	1133	1128	0.08
7	A₁	1046	1041	22.34
8	A₁	966	963	6.35
9	A₁	610	607	0.42
10	A₂	924	921	0.00
11	A₂	834	830	0.00
12	A₂	583	581	0.00
13	A₂	436	435	0.00
14	B₁	877	874	0.02
15	B₁	723	720	76.63
16	B₁	383	382	5.56
17	B₂	3112	3100	39.81
18	B₂	3078	3066	0.89
19	B₂	1405	1399	14.49
20	B₂	1374	1369	1.39
21	B₂	1237	1232	0.05
22	B₂	1073	1068	1.25
23	B₂	826	823	29.35
24	B₂	434	432	95.74

Atom	y (Å)	z (Å)
C1	0.628	-1.244
C2	-0.628	-1.244
C3	1.468	-0.135
C4	-1.468	-0.135
C5	0.706	1.066
C6	-0.706	1.066
H7	2.556	-0.137
H8	-2.556	-0.137
H9	1.237	2.020
H10	-1.237	2.020

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2563	1.3908	2.3710	2.3112	2.6674	2.2238	3.3717	3.3202	3.7593
C2	1.2563		2.3710	1.3908	2.6674	2.3112	3.3717	2.2238	3.7593	3.3202
C3	1.3908	2.3710		2.9350	1.4222	2.4831	1.0890	4.0240	2.1672	3.4582
C4	2.3710	1.3908	2.9350		2.4831	1.4222	4.0240	1.0890	3.4582	2.1672
C5	2.3112	2.6674	1.4222	2.4831		1.4116	2.2070	3.4768	1.0920	2.1646
C6	2.6674	2.3112	2.4831	1.4222	1.4116		3.4768	2.2070	2.1646	1.0920
H7	2.2238	3.3717	1.0890	4.0240	2.2070	3.4768		5.1130	2.5279	4.3637
H8	3.3717	2.2238	4.0240	1.0890	3.4768	2.2070	5.1130		4.3637	2.5279
H9	3.3202	3.7593	2.1672	3.4582	1.0920	2.1646	2.5279	4.3637		2.4744
H10	3.7593	3.3202	3.4582	2.1672	2.1646	1.0920	4.3637	2.5279	2.4744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.123	C1	C3	C5	110.491
C1	C3	H7	127.052	C2	C1	C3	127.123
C2	C4	C6	110.491	C2	C4	H8	127.052
C3	C5	C6	122.386	C3	C5	H9	118.495
C4	C6	C5	122.386	C4	C6	H10	118.495
C5	C3	H7	122.457	C5	C6	H10	119.120
C6	C4	H8	122.457	C6	C5	H9	119.120

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: BLYP/6-311G**

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	-0.028
2	C	-0.028
3	C	-0.080
4	C	-0.080
5	C	-0.095
6	C	-0.095
7	H	0.104
8	H	0.104
9	H	0.099
10	H	0.099

<r²>	114.588
(<r²>)^1/2	10.705

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)