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 MgCl (magnesium monochloride)

Other names
Magnesium chloride;

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   207  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K x163x
Entropy (298.15K) entropy x143x
Entropy at any temperature   143  
Integrated Heat Capacity integrated heat capacity x143x
Heat Capacity (Cp) Heat capacity x143x
Nuclear Repulsion Energy   175  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia x167x
Rotational Constants rotational constants x171x
Point Group  179 
Vibrations Vibrational Frequencies vibrations x171x
Vibrational Intensities  208 
Zero-point energies x171x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   94  
Dipole dipole  112 
Quadrupole quadrupole  115 
Polarizability polarizability  99 
Other results Spin   113  
Number of basis functions   12  
Conformations   1  
2015 06 10 17:36