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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for AlH3 (aluminum trihydride)

Other names
α-Aluminum trihydride; Alane; Aluminum hydride; Aluminum hydride (AlH3); Aluminum trihydride; UN 2463; alpha-Aluminum trihydride;
INChI
InChI=1/Al.3H

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   302  
Energy 298.15K   269  
Atomization Enthalpy 298.15K x263x
Atomization Enthalpy 0K x269x
Entropy (298.15K) entropy x251x
Entropy at any temperature   251  
Integrated Heat Capacity integrated heat capacity x251x
Heat Capacity (Cp) Heat capacity x251x
Nuclear Repulsion Energy   266  
HOMO-LUMO Energies HOMO energies   244  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  243  
Internal Coordinates bond lengths bond angles  243 
Products of moments of inertia moments of inertia  243 
Rotational Constants rotational constants  248 
Point Group  249 
Vibrations Vibrational Frequencies vibrations x244x
Vibrational Intensities  210 
Zero-point energies x244x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole x157x
Quadrupole quadrupole  152 
Polarizability polarizability  143 
Other results Spin   9  
Number of basis functions   30  
Diagnostics   6  
Conformations   1