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	hartrees
Energy at 0K	-230.849786
Energy at 298.15K	-230.852820
Nuclear repulsion energy	187.902067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3084	4.91
2	A₁	3225	3059	5.59
3	A₁	2056	1949	0.07
4	A₁	1518	1439	0.37
5	A₁	1350	1280	0.65
6	A₁	1180	1119	0.14
7	A₁	1104	1047	23.40
8	A₁	1021	969	5.69
9	A₁	622	590	0.39
10	A₂	975	924	0.00
11	A₂	880	834	0.00
12	A₂	601	570	0.00
13	A₂	445	422	0.00
14	B₁	926	878	0.07
15	B₁	760	721	70.72
16	B₁	394	374	4.67
17	B₂	3248	3080	34.93
18	B₂	3210	3044	1.20
19	B₂	1511	1433	12.23
20	B₂	1457	1382	6.84
21	B₂	1294	1227	0.07
22	B₂	1128	1070	1.68
23	B₂	843	799	28.55
24	B₂	398	377	114.20

Atom	y (Å)	z (Å)
C1	0.624	-1.232
C2	-0.624	-1.232
C3	1.460	-0.133
C4	-1.460	-0.133
C5	0.701	1.053
C6	-0.701	1.053
H7	2.544	-0.134
H8	-2.544	-0.134
H9	1.225	2.006
H10	-1.225	2.006

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2487	1.3799	2.3557	2.2864	2.6419	2.2108	3.3526	3.2928	3.7284
C2	1.2487		2.3557	1.3799	2.6419	2.2864	3.3526	2.2108	3.7284	3.2928
C3	1.3799	2.3557		2.9192	1.4083	2.4655	1.0840	4.0032	2.1521	3.4324
C4	2.3557	1.3799	2.9192		2.4655	1.4083	4.0032	1.0840	3.4324	2.1521
C5	2.2864	2.6419	1.4083	2.4655		1.4030	2.1919	3.4557	1.0867	2.1487
C6	2.6419	2.2864	2.4655	1.4083	1.4030		3.4557	2.1919	2.1487	1.0867
H7	2.2108	3.3526	1.0840	4.0032	2.1919	3.4557		5.0872	2.5140	4.3336
H8	3.3526	2.2108	4.0032	1.0840	3.4557	2.1919	5.0872		4.3336	2.5140
H9	3.2928	3.7284	2.1521	3.4324	1.0867	2.1487	2.5140	4.3336		2.4493
H10	3.7284	3.2928	3.4324	2.1521	2.1487	1.0867	4.3336	2.5140	2.4493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.251	C1	C3	C5	110.178
C1	C3	H7	127.196	C2	C1	C3	127.251
C2	C4	C6	110.178	C2	C4	H8	127.196
C3	C5	C6	122.571	C3	C5	H9	118.649
C4	C6	C5	122.571	C4	C6	H10	118.649
C5	C3	H7	122.626	C5	C6	H10	118.779
C6	C4	H8	122.626	C6	C5	H9	118.779

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: mPW1PW91/6-31G*

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	-0.006
2	C	-0.006
3	C	-0.189
4	C	-0.189
5	C	-0.171
6	C	-0.171
7	H	0.185
8	H	0.185
9	H	0.180
10	H	0.180

<r²>	112.448
(<r²>)^1/2	10.604

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)