return to home page

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

All data (experiment and calculated) in the CCCBDB for AlH2- (aluminum dihydride anion)

INChI
InChI=1S/Al.2H/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   263  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  246 
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   257  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  256  
Internal Coordinates bond lengths bond angles  256 
Products of moments of inertia moments of inertia  251 
Rotational Constants rotational constants  257 
Point Group  258 
Vibrations Vibrational Frequencies vibrations  257 
Vibrational Intensities  228 
Zero-point energies  257 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   147  
Dipole dipole  152 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   11  
Number of basis functions   32  
Diagnostics   1  
Conformations   1