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	hartrees
Energy at 0K	-230.994313
Energy at 298.15K	-230.997428
Nuclear repulsion energy	188.262191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3096	6.62
2	A₁	3176	3070	4.68
3	A₁	2016	1949	0.00
4	A₁	1486	1437	0.45
5	A₁	1308	1265	1.60
6	A₁	1163	1124	0.00
7	A₁	1076	1040	21.15
8	A₁	1000	967	7.06
9	A₁	627	606	0.44
10	A₂	980	947	0.00
11	A₂	875	846	0.00
12	A₂	610	590	0.00
13	A₂	455	440	0.00
14	B₁	929	898	0.00
15	B₁	754	729	76.57
16	B₁	397	384	5.91
17	B₂	3199	3092	26.60
18	B₂	3161	3055	1.15
19	B₂	1469	1420	15.03
20	B₂	1427	1380	2.30
21	B₂	1276	1233	0.04
22	B₂	1110	1073	1.27
23	B₂	852	823	31.68
24	B₂	428	414	112.22

Atom	y (Å)	z (Å)
C1	0.621	-1.231
C2	-0.621	-1.231
C3	1.456	-0.134
C4	-1.456	-0.134
C5	0.701	1.054
C6	-0.701	1.054
H7	2.535	-0.135
H8	-2.535	-0.135
H9	1.225	2.002
H10	-1.225	2.002

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2410	1.3790	2.3483	2.2860	2.6391	2.2062	3.3407	3.2885	3.7220
C2	1.2410		2.3483	1.3790	2.6391	2.2860	3.3407	2.2062	3.7220	3.2885
C3	1.3790	2.3483		2.9112	1.4070	2.4614	1.0798	3.9910	2.1476	3.4266
C4	2.3483	1.3790	2.9112		2.4614	1.4070	3.9910	1.0798	3.4266	2.1476
C5	2.2860	2.6391	1.4070	2.4614		1.4011	2.1864	3.4475	1.0831	2.1458
C6	2.6391	2.2860	2.4614	1.4070	1.4011		3.4475	2.1864	2.1458	1.0831
H7	2.2062	3.3407	1.0798	3.9910	2.1864	3.4475		5.0708	2.5070	4.3248
H8	3.3407	2.2062	3.9910	1.0798	3.4475	2.1864	5.0708		4.3248	2.5070
H9	3.2885	3.7220	2.1476	3.4266	1.0831	2.1458	2.5070	4.3248		2.4490
H10	3.7220	3.2885	3.4266	2.1476	2.1458	1.0831	4.3248	2.5070	2.4490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.269	C1	C3	C5	110.276
C1	C3	H7	127.173	C2	C1	C3	127.269
C2	C4	C6	110.276	C2	C4	H8	127.173
C3	C5	C6	122.454	C3	C5	H9	118.613
C4	C6	C5	122.454	C4	C6	H10	118.613
C5	C3	H7	122.551	C5	C6	H10	118.932
C6	C4	H8	122.551	C6	C5	H9	118.932

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/cc-pVTZ

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	-0.004
2	C	-0.004
3	C	-0.140
4	C	-0.140
5	C	-0.102
6	C	-0.102
7	H	0.127
8	H	0.127
9	H	0.118
10	H	0.118

<r²>	112.822
(<r²>)^1/2	10.622

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)