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

All data (experiment and calculated) in the CCCBDB for AlO (Aluminum monoxide)

Other names
Aluminum oxide;

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   276  
Energy 298.15K   236  
Atomization Enthalpy 298.15K x231x
Atomization Enthalpy 0K x246x
Entropy (298.15K) entropy x221x
Entropy at any temperature   221  
Integrated Heat Capacity integrated heat capacity x221x
Heat Capacity (Cp) Heat capacity x221x
Nuclear Repulsion Energy   243  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x211  
Internal Coordinates bond lengths bond angles x211x
Products of moments of inertia moments of inertia x218x
Rotational Constants rotational constants x223x
Point Group  226 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  210 
Zero-point energies x220x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   176  
Dipole dipole  154 
Quadrupole quadrupole  158 
Polarizability polarizability  145 
Other results Spin   167  
Number of basis functions   5  
Diagnostics   5  
Conformations   1