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 ZnCl (Zinc monochloride)


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   210  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  152 
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   207  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  208  
Internal Coordinates bond lengths bond angles  208 
Products of moments of inertia moments of inertia  201 
Rotational Constants rotational constants  206 
Point Group  209 
Vibrations Vibrational Frequencies vibrations x207x
Vibrational Intensities  192 
Zero-point energies x207x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   124  
Dipole dipole  127 
Quadrupole quadrupole  125 
Polarizability polarizability  114 
Other results Spin   33  
Number of basis functions   2  
Conformations   1  
2015 06 10 17:36