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	hartrees
Energy at 0K	-230.937362
Energy at 298.15K	-230.940400
Nuclear repulsion energy	187.007413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3115	6.51
2	A₁	3185	3091	3.32
3	A₁	2014	1954	0.15
4	A₁	1476	1432	1.40
5	A₁	1310	1271	0.75
6	A₁	1154	1120	0.03
7	A₁	1076	1044	22.32
8	A₁	998	968	7.77
9	A₁	619	600	0.48
10	A₂	968	939	0.00
11	A₂	859	834	0.00
12	A₂	599	582	0.00
13	A₂	436	423	0.00
14	B₁	911	885	0.07
15	B₁	743	721	81.65
16	B₁	395	383	6.19
17	B₂	3207	3112	23.24
18	B₂	3170	3076	0.93
19	B₂	1462	1419	11.58
20	B₂	1415	1373	4.09
21	B₂	1258	1221	0.20
22	B₂	1103	1070	1.74
23	B₂	836	811	30.27
24	B₂	402	390	116.02

Atom	y (Å)	z (Å)
C1	0.627	-1.240
C2	-0.627	-1.240
C3	1.465	-0.133
C4	-1.465	-0.133
C5	0.704	1.060
C6	-0.704	1.060
H7	2.553	-0.136
H8	-2.553	-0.136
H9	1.232	2.015
H10	-1.232	2.015

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2537	1.3879	2.3663	2.3004	2.6567	2.2205	3.3664	3.3107	3.7484
C2	1.2537		2.3663	1.3879	2.6567	2.3004	3.3664	2.2205	3.7484	3.3107
C3	1.3879	2.3663		2.9298	1.4146	2.4755	1.0885	4.0183	2.1611	3.4484
C4	2.3663	1.3879	2.9298		2.4755	1.4146	4.0183	1.0885	3.4484	2.1611
C5	2.3004	2.6567	1.4146	2.4755		1.4087	2.2016	3.4700	1.0919	2.1597
C6	2.6567	2.3004	2.4755	1.4146	1.4087		3.4700	2.2016	2.1597	1.0919
H7	2.2205	3.3664	1.0885	4.0183	2.2016	3.4700		5.1068	2.5241	4.3541
H8	3.3664	2.2205	4.0183	1.0885	3.4700	2.2016	5.1068		4.3541	2.5241
H9	3.3107	3.7484	2.1611	3.4484	1.0919	2.1597	2.5241	4.3541		2.4648
H10	3.7484	3.3107	3.4484	2.1611	2.1597	1.0919	4.3541	2.5241	2.4648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.145	C1	C3	C5	110.333
C1	C3	H7	127.025	C2	C1	C3	127.145
C2	C4	C6	110.333	C2	C4	H8	127.025
C3	C5	C6	122.522	C3	C5	H9	118.558
C4	C6	C5	122.522	C4	C6	H10	118.558
C5	C3	H7	122.642	C5	C6	H10	118.920
C6	C4	H8	122.642	C6	C5	H9	118.920

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.484
2	C	-0.484
3	C	0.880
4	C	0.880
5	C	0.911
6	C	0.911
7	H	-0.574
8	H	-0.574
9	H	-0.733
10	H	-0.733

<r²>	114.340
(<r²>)^1/2	10.693

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)