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

All data (experiment and calculated) in the CCCBDB for ZnS (Zinc 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      
Enthalpy 0K enthalpy of formation      
Energy 0K   229  
Energy 298.15K   5  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   225  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  221  
Internal Coordinates bond lengths bond angles x221x
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants x212x
Point Group  226 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  193 
Zero-point energies x211x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   1  
Electrostatics Atom charges   126  
Dipole dipole  126 
Quadrupole quadrupole  122 
Polarizability polarizability  126 
Other results Spin   2  
Number of basis functions   24  
Diagnostics   0  
Conformations   1