return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for AlO (Aluminum monoxide)

1907021335
Other names
Aluminum oxide;
INChI
InChI=1S/Al.O

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   303  
Energy 298.15K   261  
Atomization Enthalpy 298.15K x24x
Atomization Enthalpy 0K x29x
Entropy (298.15K) entropy x23x
Entropy at any temperature   23  
Integrated Heat Capacity integrated heat capacity x23x
Heat Capacity (Cp) Heat capacity x23x
Nuclear Repulsion Energy   277  
HOMO-LUMO Energies HOMO energies   247  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x251  
Internal Coordinates bond lengths bond angles x250x
Products of moments of inertia moments of inertia x243x
Rotational Constants rotational constants x252x
Point Group  284 
Vibrations Vibrational Frequencies vibrations fun. har.251x
Vibrational Intensities  426 
Zero-point energies x251x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  182 
Quadrupole quadrupole  176 
Polarizability polarizability  204 
Other results Spin   275  
Number of basis functions   49  
Conformations   1