return to home page

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

All data (experiment and calculated) in the CCCBDB for PN (Phosphorus mononitride)

Other names
Phosphorous nitride; Phosphorus nitride;
INChI
InChI=1/NP/c1-2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   278  
Energy 298.15K   243  
Atomization Enthalpy 298.15K x235x
Atomization Enthalpy 0K x244x
Entropy (298.15K) entropy x225x
Entropy at any temperature   225  
Integrated Heat Capacity integrated heat capacity x225x
Heat Capacity (Cp) Heat capacity x225x
Nuclear Repulsion Energy   241  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x194  
Internal Coordinates bond lengths bond angles x194x
Products of moments of inertia moments of inertia x218x
Rotational Constants rotational constants x223x
Point Group  225 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  203 
Zero-point energies x220x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x157x
Quadrupole quadrupole  150 
Polarizability polarizability  145 
Other results Spin   10  
Number of basis functions   6  
Diagnostics   6  
Conformations   1