return to home page

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

All data (experiment and calculated) in the CCCBDB for AlH- (aluminum monohydride anion)


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   250  
Energy 298.15K   50  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  222 
Entropy (298.15K) entropy  40 
Entropy at any temperature   40  
Integrated Heat Capacity integrated heat capacity  40 
Heat Capacity (Cp) Heat capacity  40 
Nuclear Repulsion Energy   246  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  246  
Internal Coordinates bond lengths bond angles  246 
Products of moments of inertia moments of inertia  63 
Rotational Constants rotational constants  67 
Point Group  247 
Vibrations Vibrational Frequencies vibrations  245 
Vibrational Intensities  229 
Zero-point energies  245 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  142 
Quadrupole quadrupole  140 
Polarizability polarizability  143 
Other results Spin   233  
Number of basis functions   7  
Diagnostics   1  
Conformations   1