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 AlH2 (aluminum dihydride)


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   301  
Energy 298.15K   38  
Atomization Enthalpy 298.15K x27x
Atomization Enthalpy 0K x31x
Entropy (298.15K) entropy x24x
Entropy at any temperature   24  
Integrated Heat Capacity integrated heat capacity x24x
Heat Capacity (Cp) Heat capacity x24x
Nuclear Repulsion Energy   274  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x249  
Internal Coordinates bond lengths bond angles x249x
Products of moments of inertia moments of inertia x243x
Rotational Constants rotational constants x252x
Point Group  280 
Vibrations Vibrational Frequencies vibrations x744x
Vibrational Intensities  414 
Zero-point energies x248x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  163 
Quadrupole quadrupole  182 
Polarizability polarizability  178 
Other results Spin   275  
Number of basis functions   40  
Conformations   1  
2015 06 10 17:36