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	hartrees
Energy at 0K	-230.962306
Energy at 298.15K	-230.965373
Nuclear repulsion energy	187.791649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3092	7.71
2	A₁	3174	3067	8.83
3	A₁	2012	1944	0.11
4	A₁	1489	1439	0.21
5	A₁	1313	1269	1.63
6	A₁	1166	1127	0.00
7	A₁	1075	1038	23.75
8	A₁	1001	968	6.99
9	A₁	627	606	0.38
10	A₂	959	926	0.00
11	A₂	864	835	0.00
12	A₂	603	582	0.00
13	A₂	450	434	0.00
14	B₁	911	880	0.03
15	B₁	747	722	86.94
16	B₁	395	382	6.38
17	B₂	3196	3088	42.91
18	B₂	3159	3052	1.63
19	B₂	1476	1426	15.50
20	B₂	1428	1380	3.13
21	B₂	1276	1233	0.03
22	B₂	1111	1074	1.55
23	B₂	851	822	31.13
24	B₂	429	414	107.89

Atom	y (Å)	z (Å)
C1	0.622	-1.235
C2	-0.622	-1.235
C3	1.458	-0.133
C4	-1.458	-0.133
C5	0.702	1.057
C6	-0.702	1.057
H7	2.541	-0.136
H8	-2.541	-0.136
H9	1.228	2.008
H10	-1.228	2.008

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2441	1.3827	2.3534	2.2935	2.6472	2.2112	3.3484	3.2990	3.7335
C2	1.2441		2.3534	1.3827	2.6472	2.2935	3.3484	2.2112	3.7335	3.2990
C3	1.3827	2.3534		2.9151	1.4097	2.4663	1.0834	3.9985	2.1533	3.4347
C4	2.3534	1.3827	2.9151		2.4663	1.4097	3.9985	1.0834	3.4347	2.1533
C5	2.2935	2.6472	1.4097	2.4663		1.4049	2.1918	3.4559	1.0864	2.1520
C6	2.6472	2.2935	2.4663	1.4097	1.4049		3.4559	2.1918	2.1520	1.0864
H7	2.2112	3.3484	1.0834	3.9985	2.1918	3.4559		5.0819	2.5140	4.3363
H8	3.3484	2.2112	3.9985	1.0834	3.4559	2.1918	5.0819		4.3363	2.5140
H9	3.2990	3.7335	2.1533	3.4347	1.0864	2.1520	2.5140	4.3363		2.4564
H10	3.7335	3.2990	3.4347	2.1533	2.1520	1.0864	4.3363	2.5140	2.4564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.175	C1	C3	C5	110.437
C1	C3	H7	127.019	C2	C1	C3	127.175
C2	C4	C6	110.437	C2	C4	H8	127.019
C3	C5	C6	122.389	C3	C5	H9	118.667
C4	C6	C5	122.389	C4	C6	H10	118.667
C5	C3	H7	122.544	C5	C6	H10	118.944
C6	C4	H8	122.544	C6	C5	H9	118.944

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/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	-0.002
2	C	-0.002
3	C	-0.215
4	C	-0.215
5	C	-0.199
6	C	-0.199
7	H	0.213
8	H	0.213
9	H	0.204
10	H	0.204

<r²>	113.173
(<r²>)^1/2	10.638

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)