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All data (experiment and calculated) in the CCCBDB for AlN (Aluminum nitride)

1907021335
INChI
InChI=1S/Al.N

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   679  
Energy 298.15K   625  
Atomization Enthalpy 298.15K x25x
Atomization Enthalpy 0K x202x
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   659  
HOMO-LUMO Energies HOMO energies   621  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x659  
Internal Coordinates bond lengths bond angles x657x
Products of moments of inertia moments of inertia x639x
Rotational Constants rotational constants x655x
Point Group  667 
Vibrations Vibrational Frequencies vibrations fun. 651x
Vibrational Intensities  811 
Zero-point energies x651x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 266  
Electrostatics Atom charges   378  
Dipole dipole  389 
Quadrupole quadrupole  379 
Polarizability polarizability  406 
Other results Spin   402  
Number of basis functions   97  
Conformations   1