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

All data (experiment and calculated) in the CCCBDB for CH3PH2 (Methyl phosphine)

Other names
Methylphosphine; Phosphine, methyl-;

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   271  
Energy 298.15K   238  
Atomization Enthalpy 298.15K  232 
Atomization Enthalpy 0K  233 
Entropy (298.15K) entropy  201 
Entropy at any temperature   201  
Integrated Heat Capacity integrated heat capacity  201 
Heat Capacity (Cp) Heat capacity  201 
Nuclear Repulsion Energy   234  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles x204x
Products of moments of inertia moments of inertia  212 
Rotational Constants rotational constants  217 
Point Group  218 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  204 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   170  
Dipole dipole x167x
Quadrupole quadrupole  160 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   6  
Conformations   1