return to home page

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

All data (experiment and calculated) in the CCCBDB for CH2CO+ (Ketene cation)

INChI
InChI=1S/C2H2O/c1-2-3/h1H2/q+1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   270  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   265  
HOMO-LUMO Energies HOMO energies   265  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  265  
Internal Coordinates bond lengths bond angles  265 
Products of moments of inertia moments of inertia  257 
Rotational Constants rotational constants  265 
Point Group  266 
Vibrations Vibrational Frequencies vibrations  278 
Vibrational Intensities  247 
Zero-point energies  278 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   145  
Dipole dipole  157 
Quadrupole quadrupole  155 
Polarizability polarizability  143 
Other results Spin   254  
Number of basis functions   7  
Diagnostics   0  
Conformations   1