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 AlN (Aluminum 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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   637  
Energy 298.15K   41  
Atomization Enthalpy 298.15K x26x
Atomization Enthalpy 0K x203x
Entropy (298.15K) entropy x10x
Entropy at any temperature   10  
Integrated Heat Capacity integrated heat capacity x10x
Heat Capacity (Cp) Heat capacity x10x
Nuclear Repulsion Energy   621  
HOMO-LUMO Energies HOMO energies   579  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x617  
Internal Coordinates bond lengths bond angles x617x
Products of moments of inertia moments of inertia x597x
Rotational Constants rotational constants x613x
Point Group  624 
Vibrations Vibrational Frequencies vibrations x616x
Vibrational Intensities  770 
Zero-point energies x611x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 245  
Electrostatics Atom charges   337  
Dipole dipole  355 
Quadrupole quadrupole  386 
Polarizability polarizability  376 
Other results Spin   381  
Number of basis functions   49  
Conformations   1  
2015 06 10 17:36