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	hartrees
Energy at 0K	-230.864325
Energy at 298.15K	-230.867381
Nuclear repulsion energy	188.030459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3090	7.14
2	A₁	3185	3066	6.72
3	A₁	2025	1949	0.04
4	A₁	1495	1440	0.34
5	A₁	1327	1277	1.36
6	A₁	1167	1123	0.03
7	A₁	1086	1046	24.65
8	A₁	1007	969	8.01
9	A₁	622	599	0.31
10	A₂	961	925	0.00
11	A₂	866	834	0.00
12	A₂	602	579	0.00
13	A₂	451	434	0.00
14	B₁	913	879	0.04
15	B₁	748	720	91.73
16	B₁	392	377	6.76
17	B₂	3206	3086	38.36
18	B₂	3169	3050	1.21
19	B₂	1485	1429	13.87
20	B₂	1437	1384	5.19
21	B₂	1276	1229	0.13
22	B₂	1114	1072	2.19
23	B₂	843	812	30.78
24	B₂	418	402	109.71

Atom	y (Å)	z (Å)
C1	0.622	-1.231
C2	-0.622	-1.231
C3	1.458	-0.134
C4	-1.458	-0.134
C5	0.701	1.053
C6	-0.701	1.053
H7	2.542	-0.136
H8	-2.542	-0.136
H9	1.226	2.006
H10	-1.226	2.006

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2447	1.3795	2.3520	2.2862	2.6404	2.2104	3.3488	3.2928	3.7275
C2	1.2447		2.3520	1.3795	2.6404	2.2862	3.3488	2.2104	3.7275	3.2928
C3	1.3795	2.3520		2.9157	1.4079	2.4637	1.0843	3.9999	2.1519	3.4320
C4	2.3520	1.3795	2.9157		2.4637	1.4079	3.9999	1.0843	3.4320	2.1519
C5	2.2862	2.6404	1.4079	2.4637		1.4020	2.1918	3.4543	1.0872	2.1493
C6	2.6404	2.2862	2.4637	1.4079	1.4020		3.4543	2.1918	2.1493	1.0872
H7	2.2104	3.3488	1.0843	3.9999	2.1918	3.4543		5.0842	2.5136	4.3339
H8	3.3488	2.2104	3.9999	1.0843	3.4543	2.1918	5.0842		4.3339	2.5136
H9	3.2928	3.7275	2.1519	3.4320	1.0872	2.1493	2.5136	4.3339		2.4517
H10	3.7275	3.2928	3.4320	2.1519	2.1493	1.0872	4.3339	2.5136	2.4517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.276	C1	C3	C5	110.206
C1	C3	H7	127.170	C2	C1	C3	127.276
C2	C4	C6	110.206	C2	C4	H8	127.170
C3	C5	C6	122.517	C3	C5	H9	118.620
C4	C6	C5	122.517	C4	C6	H10	118.620
C5	C3	H7	122.623	C5	C6	H10	118.863
C6	C4	H8	122.623	C6	C5	H9	118.863

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3PW91/6-311G*

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	-0.001
2	C	-0.001
3	C	-0.223
4	C	-0.223
5	C	-0.212
6	C	-0.212
7	H	0.221
8	H	0.221
9	H	0.214
10	H	0.214

<r²>	112.763
(<r²>)^1/2	10.619

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)