return to home page

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

All data (experiment and calculated) in the CCCBDB for H2POH (Phosphinous acid)


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   841  
Energy 298.15K   20  
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   843  
HOMO-LUMO Energies HOMO energies   748  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  842  
Internal Coordinates bond lengths bond angles  842 
Products of moments of inertia moments of inertia  826 
Rotational Constants rotational constants  842 
Point Group  844 
Vibrations Vibrational Frequencies vibrations x840x
Vibrational Intensities  746 
Zero-point energies x840x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   485  
Dipole dipole  637 
Quadrupole quadrupole  545 
Polarizability polarizability  484 
Other results Spin   0  
Number of basis functions   33  
Diagnostics   0  
Conformations   2 x