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 AlH (aluminum monohydride)

Other names
Aluminum hydride;

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   324  
Energy 298.15K   250  
Atomization Enthalpy 298.15K x242x
Atomization Enthalpy 0K x251x
Entropy (298.15K) entropy x236x
Entropy at any temperature   236  
Integrated Heat Capacity integrated heat capacity x236x
Heat Capacity (Cp) Heat capacity x236x
Nuclear Repulsion Energy   289  
HOMO-LUMO Energies HOMO energies   284  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x267  
Internal Coordinates bond lengths bond angles x267x
Products of moments of inertia moments of inertia x266x
Rotational Constants rotational constants x270x
Point Group  273 
Vibrations Vibrational Frequencies vibrations x269x
Vibrational Intensities  245 
Zero-point energies x269x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   170  
Dipole dipole  183 
Quadrupole quadrupole  177 
Polarizability polarizability  171 
Other results Spin   11  
Number of basis functions   14  
Conformations   1  
2015 06 10 17:36