return to home page

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

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

INChI
InChI=1S/C2H4/c1-2/h1-2H2/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   206  
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   201  
HOMO-LUMO Energies HOMO energies   13  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  199  
Internal Coordinates bond lengths bond angles  199 
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants  199 
Point Group  202 
Vibrations Vibrational Frequencies vibrations  214 
Vibrational Intensities  195 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   5  
Dipole dipole  111 
Quadrupole quadrupole  111 
Polarizability polarizability  112 
Other results Spin   198  
Number of basis functions   36  
Diagnostics   0  
Conformations   1