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 AlH3- (aluminum trihydride anion)

1907021335
INChI
InChI=1/Al.3H/q-1;;;/rAlH3/h1H3/q-1
InChI=1S/Al.3H/q-1;;;

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   972  
Energy 298.15K   640  
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   968  
HOMO-LUMO Energies HOMO energies   835  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  966  
Internal Coordinates bond lengths bond angles  966 
Products of moments of inertia moments of inertia  950 
Rotational Constants rotational constants  966 
Point Group  973 
Vibrations Vibrational Frequencies vibrations  948 
Vibrational Intensities  1075 
Zero-point energies  948 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   447  
Electronic States Electronic states x 0  
Electrostatics Atom charges   569  
Dipole dipole  681 
Quadrupole quadrupole  597 
Polarizability polarizability  612 
Other results Spin   969  
Number of basis functions   132  
Conformations   2 x