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Experimental data for HCCO (ketenyl radical)

22 02 02 11 45
Other names
Ethynyloxy radical;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2HO/c1-2-3/h1H QEJQAPYSVNHDJF-UHFFFAOYSA-N [CH]=C=O
State Conformation
2Π C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
2 A' 2023   webbook      
6 494   webbook      

Calculated vibrational frequencies for HCCO (ketenyl radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
41.46000 0.36348 0.35913 1987End/Hir:4319

Calculated rotational constants for HCCO (ketenyl radical).
Product of moments of inertia moments of inertia
885.1768amu3Å6   4.05319986855249E-117gm3 cm6
Geometric Data
picture of ketenyl radical

Point Group C∞v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for HCCO (ketenyl radical).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 1
C=C 1
C=O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 O3
C2 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2Π

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.500       webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.350 0.020 2002Rie/Tsc:231
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2Π C∞v False           C∞v 1 1
1 2 2A" Cs True           Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for HCCO (ketenyl radical).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 2Π C∞v False       C∞v 1 1
1 2 2A" Cs True       Cs 2 3

Calculated electric quadrupole moments for HCCO (ketenyl radical).

References
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squib reference DOI
1987End/Hir:4319 Y Endo, E Hirota "The submillimeter-wave spectrum of the HCCO radical"J. Chem. Phys. 86, 4319, 1987 10.1063/1.451892
2002Rie/Tsc:231 JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 10.1021/cr990044u
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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