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	hartrees
Energy at 0K	-226.547630
Energy at 298.15K	-226.550861
Nuclear repulsion energy	188.573955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3739	3053	0.47
2	A₁	3720	3038	11.82
3	A₁	2342	1912	21.30
4	A₁	1710	1396	3.44
5	A₁	1444	1179	0.85
6	A₁	1322	1079	0.40
7	A₁	1154	942	0.32
8	A₁	1105	902	15.22
9	A₁	704	575	0.14
10	A₂	1176	960	0.00
11	A₂	1031	842	0.00
12	A₂	721	589	0.00
13	A₂	530	433	0.00
14	B₁	1124	918	0.00
15	B₁	888	725	17.40
16	B₁	451	368	0.85
17	B₂	3731	3046	6.93
18	B₂	3704	3024	3.71
19	B₂	1787	1459	18.45
20	B₂	1647	1345	16.40
21	B₂	1443	1178	5.71
22	B₂	1294	1056	0.11
23	B₂	971	793	30.86
24	B₂	477	389	119.48

Atom	y (Å)	z (Å)
C1	0.609	-1.230
C2	-0.609	-1.230
C3	1.458	-0.127
C4	-1.458	-0.127
C5	0.710	1.044
C6	-0.710	1.044
H7	2.542	-0.128
H8	-2.542	-0.128
H9	1.222	2.000
H10	-1.222	2.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2182	1.3917	2.3427	2.2761	2.6288	2.2244	3.3377	3.2869	3.7123
C2	1.2182		2.3427	1.3917	2.6288	2.2761	3.3377	2.2244	3.7123	3.2869
C3	1.3917	2.3427		2.9153	1.3891	2.4638	1.0839	3.9993	2.1393	3.4206
C4	2.3427	1.3917	2.9153		2.4638	1.3891	3.9993	1.0839	3.4206	2.1393
C5	2.2761	2.6288	1.3891	2.4638		1.4203	2.1745	3.4566	1.0839	2.1553
C6	2.6288	2.2761	2.4638	1.3891	1.4203		3.4566	2.1745	2.1553	1.0839
H7	2.2244	3.3377	1.0839	3.9993	2.1745	3.4566		5.0832	2.5038	4.3233
H8	3.3377	2.2244	3.9993	1.0839	3.4566	2.1745	5.0832		4.3233	2.5038
H9	3.2869	3.7123	2.1393	3.4206	1.0839	2.1553	2.5038	4.3233		2.4437
H10	3.7123	3.2869	3.4206	2.1393	2.1553	1.0839	4.3233	2.5038	2.4437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.570	C1	C3	C5	109.872
C1	C3	H7	127.492	C2	C1	C3	127.570
C2	C4	C6	109.872	C2	C4	H8	127.492
C3	C5	C6	122.558	C3	C5	H9	119.271
C4	C6	C5	122.558	C4	C6	H10	119.271
C5	C3	H7	122.636	C5	C6	H10	118.171
C6	C4	H8	122.636	C6	C5	H9	118.171

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: HF/STO-3G

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	-0.046
2	C	-0.046
3	C	-0.043
4	C	-0.043
5	C	-0.052
6	C	-0.052
7	H	0.074
8	H	0.074
9	H	0.066
10	H	0.066

<r²>	110.904
(<r²>)^1/2	10.531

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)