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	hartrees
Energy at 0K	-230.823284
Energy at 298.15K	-230.826193
Nuclear repulsion energy	186.007043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3103	5.84
2	A₁	3105	3081	6.77
3	A₁	1946	1931	0.13
4	A₁	1451	1440	1.49
5	A₁	1289	1279	0.82
6	A₁	1138	1129	0.38
7	A₁	1056	1048	20.51
8	A₁	974	966	3.90
9	A₁	605	601	0.55
10	A₂	920	913	0.00
11	A₂	838	831	0.00
12	A₂	575	570	0.00
13	A₂	423	420	0.00
14	B₁	874	867	0.11
15	B₁	731	725	50.46
16	B₁	384	381	3.18
17	B₂	3123	3099	48.26
18	B₂	3089	3066	0.87
19	B₂	1419	1408	11.36
20	B₂	1385	1374	3.18
21	B₂	1247	1238	0.00
22	B₂	1078	1070	0.78
23	B₂	819	813	26.30
24	B₂	409	406	98.52

Atom	y (Å)	z (Å)
C1	0.632	-1.247
C2	-0.632	-1.247
C3	1.471	-0.135
C4	-1.471	-0.135
C5	0.707	1.067
C6	-0.707	1.067
H7	2.563	-0.135
H8	-2.563	-0.135
H9	1.238	2.025
H10	-1.238	2.025

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2642	1.3935	2.3793	2.3160	2.6743	2.2280	3.3829	3.3277	3.7687
C2	1.2642		2.3793	1.3935	2.6743	2.3160	3.3829	2.2280	3.7687	3.3277
C3	1.3935	2.3793		2.9418	1.4243	2.4877	1.0919	4.0337	2.1720	3.4641
C4	2.3793	1.3935	2.9418		2.4877	1.4243	4.0337	1.0919	3.4641	2.1720
C5	2.3160	2.6743	1.4243	2.4877		1.4141	2.2114	3.4840	1.0946	2.1677
C6	2.6743	2.3160	2.4877	1.4243	1.4141		3.4840	2.2114	2.1677	1.0946
H7	2.2280	3.3829	1.0919	4.0337	2.2114	3.4840		5.1256	2.5341	4.3715
H8	3.3829	2.2280	4.0337	1.0919	3.4840	2.2114	5.1256		4.3715	2.5341
H9	3.3277	3.7687	2.1720	3.4641	1.0946	2.1677	2.5341	4.3715		2.4755
H10	3.7687	3.3277	3.4641	2.1720	2.1677	1.0946	4.3715	2.5341	2.4755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.010	C1	C3	C5	110.556
C1	C3	H7	126.976	C2	C1	C3	127.010
C2	C4	C6	110.556	C2	C4	H8	126.976
C3	C5	C6	122.434	C3	C5	H9	118.562
C4	C6	C5	122.434	C4	C6	H10	118.562
C5	C3	H7	122.468	C5	C6	H10	119.004
C6	C4	H8	122.468	C6	C5	H9	119.004

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: BLYP/6-31G**

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	-0.018
2	C	-0.018
3	C	-0.070
4	C	-0.070
5	C	-0.059
6	C	-0.059
7	H	0.075
8	H	0.075
9	H	0.073
10	H	0.073

<r²>	114.494
(<r²>)^1/2	10.700

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)