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

All data (experiment and calculated) in the CCCBDB for C2H4+ (Ethylene cation)


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   216  
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   211  
HOMO-LUMO Energies HOMO energies   23  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles  209 
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  209 
Point Group  212 
Vibrations Vibrational Frequencies vibrations  224 
Vibrational Intensities  205 
Zero-point energies  224 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   3  
Dipole dipole  116 
Quadrupole quadrupole  114 
Polarizability polarizability  118 
Other results Spin   208  
Number of basis functions   14  
Diagnostics   0  
Conformations   1