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	hartrees
Energy at 0K	-230.655140
Energy at 298.15K	-230.658182
HF Energy	-230.392064
Nuclear repulsion energy	187.211044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3083	5.17
2	A₁	3223	3059	6.36
3	A₁	1987	1886	1.16
4	A₁	1509	1432	0.19
5	A₁	1353	1284	0.84
6	A₁	1186	1126	0.34
7	A₁	1084	1029	21.52
8	A₁	1015	963	3.33
9	A₁	621	590	0.28
10	A₂	939	891	0.00
11	A₂	866	822	0.00
12	A₂	581	552	0.00
13	A₂	437	415	0.00
14	B₁	906	860	0.23
15	B₁	755	717	64.96
16	B₁	394	374	4.19
17	B₂	3245	3080	34.32
18	B₂	3207	3044	1.32
19	B₂	1502	1426	11.10
20	B₂	1443	1370	5.67
21	B₂	1292	1226	0.00
22	B₂	1129	1071	0.90
23	B₂	852	808	25.69
24	B₂	447	424	83.77

Atom	y (Å)	z (Å)
C1	0.629	-1.240
C2	-0.629	-1.240
C3	1.462	-0.131
C4	-1.462	-0.131
C5	0.704	1.058
C6	-0.704	1.058
H7	2.546	-0.131
H8	-2.546	-0.131
H9	1.228	2.010
H10	-1.228	2.010

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2582	1.3872	2.3670	2.2996	2.6572	2.2148	3.3632	3.3049	3.7435
C2	1.2582		2.3670	1.3872	2.6572	2.2996	3.3632	2.2148	3.7435	3.3049
C3	1.3872	2.3670		2.9238	1.4098	2.4712	1.0839	4.0077	2.1535	3.4382
C4	2.3670	1.3872	2.9238		2.4712	1.4098	4.0077	1.0839	3.4382	2.1535
C5	2.2996	2.6572	1.4098	2.4712		1.4089	2.1917	3.4608	1.0865	2.1545
C6	2.6572	2.2996	2.4712	1.4098	1.4089		3.4608	2.1917	2.1545	1.0865
H7	2.2148	3.3632	1.0839	4.0077	2.1917	3.4608		5.0916	2.5133	4.3390
H8	3.3632	2.2148	4.0077	1.0839	3.4608	2.1917	5.0916		4.3390	2.5133
H9	3.3049	3.7435	2.1535	3.4382	1.0865	2.1545	2.5133	4.3390		2.4570
H10	3.7435	3.3049	3.4382	2.1535	2.1545	1.0865	4.3390	2.5133	2.4570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.897	C1	C3	C5	110.605
C1	C3	H7	126.916	C2	C1	C3	126.897
C2	C4	C6	110.605	C2	C4	H8	126.916
C3	C5	C6	122.498	C3	C5	H9	118.665
C4	C6	C5	122.498	C4	C6	H10	118.665
C5	C3	H7	122.479	C5	C6	H10	118.837
C6	C4	H8	122.479	C6	C5	H9	118.837

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B2PLYP/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	-0.018
2	C	-0.018
3	C	-0.171
4	C	-0.171
5	C	-0.158
6	C	-0.158
7	H	0.178
8	H	0.178
9	H	0.169
10	H	0.169

<r²>	113.364
(<r²>)^1/2	10.647

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)