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

All data (experiment and calculated) in the CCCBDB for GaN (Gallium mononitride)

Other names
Gallium nitride;

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   701  
Energy 298.15K   18  
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   701  
HOMO-LUMO Energies HOMO energies   601  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  697  
Internal Coordinates bond lengths bond angles  697 
Products of moments of inertia moments of inertia  680 
Rotational Constants rotational constants  694 
Point Group  703 
Vibrations Vibrational Frequencies vibrations  694 
Vibrational Intensities  599 
Zero-point energies  694 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   340  
Electrostatics Atom charges   403  
Dipole dipole  535 
Quadrupole quadrupole  479 
Polarizability polarizability  309 
Other results Spin   361  
Number of basis functions   28  
Diagnostics   0  
Conformations   1