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	hartrees
Energy at 0K	-230.996775
Energy at 298.15K	-230.999890
HF Energy	-230.996775
Nuclear repulsion energy	188.251476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3098	6.29
2	A₁	3176	3072	3.68
3	A₁	2013	1947	0.22
4	A₁	1484	1436	1.13
5	A₁	1306	1263	1.47
6	A₁	1160	1123	0.00
7	A₁	1075	1040	20.88
8	A₁	999	966	7.44
9	A₁	626	605	0.47
10	A₂	985	953	0.00
11	A₂	877	849	0.00
12	A₂	606	586	0.00
13	A₂	455	441	0.00
14	B₁	935	904	0.00
15	B₁	756	732	80.02
16	B₁	397	384	5.99
17	B₂	3199	3095	23.39
18	B₂	3160	3057	0.97
19	B₂	1465	1418	13.79
20	B₂	1425	1379	1.68
21	B₂	1273	1232	0.07
22	B₂	1108	1072	1.37
23	B₂	851	823	32.13
24	B₂	428	414	113.10

Atom	y (Å)	z (Å)
C1	0.619	-1.233
C2	-0.619	-1.233
C3	1.457	-0.131
C4	-1.457	-0.131
C5	0.704	1.052
C6	-0.704	1.052
H7	2.537	-0.136
H8	-2.537	-0.136
H9	1.222	2.003
H10	-1.222	2.003

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2383	1.3843	2.3505	2.2865	2.6404	2.2091	3.3410	3.2917	3.7231
C2	1.2383		2.3505	1.3843	2.6404	2.2865	3.3410	2.2091	3.7231	3.2917
C3	1.3843	2.3505		2.9140	1.4023	2.4636	1.0796	3.9937	2.1469	3.4251
C4	2.3505	1.3843	2.9140		2.4636	1.4023	3.9937	1.0796	3.4251	2.1469
C5	2.2865	2.6404	1.4023	2.4636		1.4079	2.1840	3.4515	1.0830	2.1480
C6	2.6404	2.2865	2.4636	1.4023	1.4079		3.4515	2.1840	2.1480	1.0830
H7	2.2091	3.3410	1.0796	3.9937	2.1840	3.4515		5.0733	2.5106	4.3247
H8	3.3410	2.2091	3.9937	1.0796	3.4515	2.1840	5.0733		4.3247	2.5106
H9	3.2917	3.7231	2.1469	3.4251	1.0830	2.1480	2.5106	4.3247		2.4441
H10	3.7231	3.2917	3.4251	2.1469	2.1480	1.0830	4.3247	2.5106	2.4441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.245	C1	C3	C5	110.274
C1	C3	H7	126.982	C2	C1	C3	127.245
C2	C4	C6	110.274	C2	C4	H8	126.982
C3	C5	C6	122.480	C3	C5	H9	118.939
C4	C6	C5	122.480	C4	C6	H10	118.939
C5	C3	H7	122.744	C5	C6	H10	118.581
C6	C4	H8	122.744	C6	C5	H9	118.581

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYPultrafine/aug-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	-0.226
2	C	-0.226
3	C	-0.317
4	C	-0.317
5	C	-0.215
6	C	-0.215
7	H	0.410
8	H	0.410
9	H	0.347
10	H	0.347

<r²>	113.054
(<r²>)^1/2	10.633

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)