return to home page

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

All data (experiment and calculated) in the CCCBDB for PN- (phosphorus nitride anion)

INChI
InChI=1S/NP/c1-2/q-1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   234  
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   228  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  228  
Internal Coordinates bond lengths bond angles  228 
Products of moments of inertia moments of inertia  222 
Rotational Constants rotational constants  229 
Point Group  229 
Vibrations Vibrational Frequencies vibrations  229 
Vibrational Intensities  215 
Zero-point energies  229 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole  136 
Quadrupole quadrupole  136 
Polarizability polarizability  137 
Other results Spin   215  
Number of basis functions   33  
Diagnostics   1  
Conformations   1