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   260  
Energy 298.15K   10  
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   255  
HOMO-LUMO Energies HOMO energies   255  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  255  
Internal Coordinates bond lengths bond angles  255 
Products of moments of inertia moments of inertia  248 
Rotational Constants rotational constants  255 
Point Group  256 
Vibrations Vibrational Frequencies vibrations  269 
Vibrational Intensities  238 
Zero-point energies  269 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   147  
Dipole dipole  152 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   242  
Number of basis functions   33  
Diagnostics   0  
Conformations   1