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

All data (experiment and calculated) in the CCCBDB for C2H5+ (Ethyl 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   273  
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   267  
HOMO-LUMO Energies HOMO energies   267  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  267  
Internal Coordinates bond lengths bond angles  267 
Products of moments of inertia moments of inertia  255 
Rotational Constants rotational constants  267 
Point Group  269 
Vibrations Vibrational Frequencies vibrations  266 
Vibrational Intensities  255 
Zero-point energies  266 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   156  
Dipole dipole  175 
Quadrupole quadrupole  169 
Polarizability polarizability  176 
Other results Spin   3  
Number of basis functions   8  
Diagnostics   0  
Conformations   2 x