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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   296  
Energy 298.15K   256  
Atomization Enthalpy 298.15K x252x
Atomization Enthalpy 0K x262x
Entropy (298.15K) entropy x243x
Entropy at any temperature   243  
Integrated Heat Capacity integrated heat capacity x243x
Heat Capacity (Cp) Heat capacity x243x
Nuclear Repulsion Energy   261  
HOMO-LUMO Energies HOMO energies   255  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x237  
Internal Coordinates bond lengths bond angles x237x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x242x
Point Group  243 
Vibrations Vibrational Frequencies vibrations x240x
Vibrational Intensities  216 
Zero-point energies x240x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   177  
Dipole dipole  160 
Quadrupole quadrupole  163 
Polarizability polarizability  147 
Other results Spin   166  
Number of basis functions   7  
Diagnostics   6  
Conformations   1