return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for AlH (aluminum monohydride)

1907021335
Other names
Aluminum hydride;
INChI
InChI=1S/Al.H

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   345  
Energy 298.15K   315  
Atomization Enthalpy 298.15K x237x
Atomization Enthalpy 0K x246x
Entropy (298.15K) entropy x232x
Entropy at any temperature   232  
Integrated Heat Capacity integrated heat capacity x232x
Heat Capacity (Cp) Heat capacity x232x
Nuclear Repulsion Energy   306  
HOMO-LUMO Energies HOMO energies   306  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x286  
Internal Coordinates bond lengths bond angles x285x
Products of moments of inertia moments of inertia x287x
Rotational Constants rotational constants x292x
Point Group  295 
Vibrations Vibrational Frequencies vibrations fun. har.289x
Vibrational Intensities  267 
Zero-point energies x289x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   191  
Dipole dipole  203 
Quadrupole quadrupole  195 
Polarizability polarizability  197 
Other results Spin   11  
Number of basis functions   69  
Conformations   1