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 mononitride anion)


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   246  
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   242  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  242  
Internal Coordinates bond lengths bond angles  242 
Products of moments of inertia moments of inertia  232 
Rotational Constants rotational constants  240 
Point Group  244 
Vibrations Vibrational Frequencies vibrations  241 
Vibrational Intensities  233 
Zero-point energies  241 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole  152 
Quadrupole quadrupole  149 
Polarizability polarizability  140 
Other results Spin   240  
Number of basis functions   49  
Conformations   1  
2015 06 10 17:36