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

All data (experiment and calculated) in the CCCBDB for H3PO (Phosphine oxide)


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   419  
Energy 298.15K   10  
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   420  
HOMO-LUMO Energies HOMO energies   373  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  420  
Internal Coordinates bond lengths bond angles  420 
Products of moments of inertia moments of inertia  412 
Rotational Constants rotational constants  420 
Point Group  421 
Vibrations Vibrational Frequencies vibrations  420 
Vibrational Intensities  373 
Zero-point energies  420 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   242  
Dipole dipole  318 
Quadrupole quadrupole  272 
Polarizability polarizability  242 
Other results Spin   0  
Number of basis functions   33  
Diagnostics   0  
Conformations   1