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

All data (experiment and calculated) in the CCCBDB for C2H6+ (ethane 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   636  
Energy 298.15K   12  
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   934  
HOMO-LUMO Energies HOMO energies   921  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  921  
Internal Coordinates bond lengths bond angles  921 
Products of moments of inertia moments of inertia  904 
Rotational Constants rotational constants  918 
Point Group  937 
Vibrations Vibrational Frequencies vibrations  918 
Vibrational Intensities  881 
Zero-point energies  918 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   577  
Dipole dipole  538 
Quadrupole quadrupole  697 
Polarizability polarizability  539 
Other results Spin   934  
Number of basis functions   38  
Diagnostics   0  
Conformations   2 x