National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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   713  
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   711  
HOMO-LUMO Energies HOMO energies   612  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  709  
Internal Coordinates bond lengths bond angles  709 
Products of moments of inertia moments of inertia  689 
Rotational Constants rotational constants  703 
Point Group  715 
Vibrations Vibrational Frequencies vibrations  703 
Vibrational Intensities  616 
Zero-point energies  703 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   346  
Electrostatics Atom charges   413  
Dipole dipole  547 
Quadrupole quadrupole  489 
Polarizability polarizability  323 
Other results Spin   367  
Number of basis functions   56  
Conformations   1  
2015 06 10 17:36