return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3CO+ (acetyl cation)

INChI
InChI=1S/C2H3O/c1-2-3/h1H3/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   242  
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   237  
HOMO-LUMO Energies HOMO energies   237  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  234  
Internal Coordinates bond lengths bond angles  234 
Products of moments of inertia moments of inertia  223 
Rotational Constants rotational constants  231 
Point Group  238 
Vibrations Vibrational Frequencies vibrations  230 
Vibrational Intensities  229 
Zero-point energies  230 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   129  
Dipole dipole  140 
Quadrupole quadrupole  138 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   35  
Diagnostics   0  
Conformations   1