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

All data (experiment and calculated) in the CCCBDB for PH (phosphorus monohydride)

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   587  
Energy 298.15K   277  
Atomization Enthalpy 298.15K x265x
Atomization Enthalpy 0K x458x
Entropy (298.15K) entropy x249x
Entropy at any temperature   249  
Integrated Heat Capacity integrated heat capacity x249x
Heat Capacity (Cp) Heat capacity x249x
Nuclear Repulsion Energy   551  
HOMO-LUMO Energies HOMO energies   541  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x486  
Internal Coordinates bond lengths bond angles x486x
Products of moments of inertia moments of inertia x512x
Rotational Constants rotational constants x526x
Point Group  533 
Vibrations Vibrational Frequencies vibrations x482x
Vibrational Intensities  438 
Zero-point energies  482 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 289  
Electrostatics Atom charges   333  
Dipole dipole  316 
Quadrupole quadrupole  312 
Polarizability polarizability  298 
Other results Spin   169  
Number of basis functions   6  
Diagnostics   6  
Conformations   1