National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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   248  
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   242  
HOMO-LUMO Energies HOMO energies   240  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  240  
Internal Coordinates bond lengths bond angles x240x
Products of moments of inertia moments of inertia  227 
Rotational Constants rotational constants x230x
Point Group  245 
Vibrations Vibrational Frequencies vibrations x240x
Vibrational Intensities  216 
Zero-point energies x231x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   12  
Electrostatics Atom charges   140  
Dipole dipole  148 
Quadrupole quadrupole  142 
Polarizability polarizability  146 
Other results Spin   13  
Number of basis functions   24  
Conformations   1  
2015 06 10 17:36