return to home page

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

All data (experiment and calculated) in the CCCBDB for AlS (Aluminum sulfide)

Other names
Aluminum sulfide;

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   283  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x239x
Atomization Enthalpy 0K x248x
Entropy (298.15K) entropy x234x
Entropy at any temperature   234  
Integrated Heat Capacity integrated heat capacity x234x
Heat Capacity (Cp) Heat capacity x234x
Nuclear Repulsion Energy   246  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x218  
Internal Coordinates bond lengths bond angles x218x
Products of moments of inertia moments of inertia x222x
Rotational Constants rotational constants x227x
Point Group  229 
Vibrations Vibrational Frequencies vibrations x227x
Vibrational Intensities  210 
Zero-point energies x227x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   174  
Dipole dipole  156 
Quadrupole quadrupole  160 
Polarizability polarizability  144 
Other results Spin   169  
Number of basis functions   5  
Diagnostics   6  
Conformations   1