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

All data (experiment and calculated) in the CCCBDB for CH+ (Methylidyne 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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   257  
Energy 298.15K   236  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x218x
Entropy at any temperature   218  
Integrated Heat Capacity integrated heat capacity x218x
Heat Capacity (Cp) Heat capacity x218x
Nuclear Repulsion Energy   249  
HOMO-LUMO Energies HOMO energies   249  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  235  
Internal Coordinates bond lengths bond angles  235 
Products of moments of inertia moments of inertia  242 
Rotational Constants rotational constants  249 
Point Group  250 
Vibrations Vibrational Frequencies vibrations  249 
Vibrational Intensities  228 
Zero-point energies  249 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  141 
Quadrupole quadrupole  138 
Polarizability polarizability  141 
Other results Spin   2  
Number of basis functions   33  
Diagnostics   1  
Conformations   1