return to home page

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

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


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   521  
Energy 298.15K   8  
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   519  
HOMO-LUMO Energies HOMO energies   518  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  516  
Internal Coordinates bond lengths bond angles  516 
Products of moments of inertia moments of inertia  490 
Rotational Constants rotational constants  497 
Point Group  520 
Vibrations Vibrational Frequencies vibrations  261 
Vibrational Intensities  227 
Zero-point energies  261 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   278  
Dipole dipole  295 
Quadrupole quadrupole  290 
Polarizability polarizability  253 
Other results Spin   518  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x