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

All data (experiment and calculated) in the CCCBDB for CH3OH+ (Methyl alcohol 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   372  
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   373  
HOMO-LUMO Energies HOMO energies   370  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  371  
Internal Coordinates bond lengths bond angles  371 
Products of moments of inertia moments of inertia  360 
Rotational Constants rotational constants  370 
Point Group  374 
Vibrations Vibrational Frequencies vibrations  370 
Vibrational Intensities  339 
Zero-point energies  370 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   209  
Dipole dipole  286 
Quadrupole quadrupole  253 
Polarizability polarizability  211 
Other results Spin   373  
Number of basis functions   38  
Diagnostics   0  
Conformations   2 x