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 AlS (Aluminum sulfide)

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

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   309  
Energy 298.15K   270  
Atomization Enthalpy 298.15K x27x
Atomization Enthalpy 0K x32x
Entropy (298.15K) entropy x28x
Entropy at any temperature   28  
Integrated Heat Capacity integrated heat capacity x28x
Heat Capacity (Cp) Heat capacity x28x
Nuclear Repulsion Energy   280  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x257  
Internal Coordinates bond lengths bond angles x256x
Products of moments of inertia moments of inertia x249x
Rotational Constants rotational constants x258x
Point Group  287 
Vibrations Vibrational Frequencies vibrations fun. har.257x
Vibrational Intensities  424 
Zero-point energies x257x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole  181 
Quadrupole quadrupole  175 
Polarizability polarizability  205 
Other results Spin   281  
Number of basis functions   49  
Conformations   1