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

All data (experiment and calculated) in the CCCBDB for P2H4 (H2PPH2)

Other names

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 x    
Energy 0K   270  
Energy 298.15K   236  
Atomization Enthalpy 298.15K  231 
Atomization Enthalpy 0K x237x
Entropy (298.15K) entropy  219 
Entropy at any temperature   219  
Integrated Heat Capacity integrated heat capacity  219 
Heat Capacity (Cp) Heat capacity  219 
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x204  
Internal Coordinates bond lengths bond angles x204x
Products of moments of inertia moments of inertia  210 
Rotational Constants rotational constants  215 
Point Group  217 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  200 
Zero-point energies x211x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   171  
Dipole dipole  164 
Quadrupole quadrupole  156 
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   6  
Conformations   1