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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for HCCO (ketenyl radical)

Other names
Ethynyloxy radical;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   249  
Energy 298.15K   221  
Atomization Enthalpy 298.15K  195 
Atomization Enthalpy 0K  199 
Entropy (298.15K) entropy  201 
Entropy at any temperature   201  
Integrated Heat Capacity integrated heat capacity  201 
Heat Capacity (Cp) Heat capacity  201 
Nuclear Repulsion Energy   240  
HOMO-LUMO Energies HOMO energies   73  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  224  
Internal Coordinates bond lengths bond angles  224 
Products of moments of inertia moments of inertia x230x
Rotational Constants rotational constants x236x
Point Group  241 
Vibrations Vibrational Frequencies vibrations  234 
Vibrational Intensities  230 
Zero-point energies  234 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  154 
Quadrupole quadrupole  155 
Polarizability polarizability  139 
Other results Spin   238  
Number of basis functions   5  
Diagnostics   6  
Conformations   2 x