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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for MgF2 (Magnesium fluoride)


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   348  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   349  
HOMO-LUMO Energies HOMO energies   349  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x349  
Internal Coordinates bond lengths bond angles x349x
Products of moments of inertia moments of inertia  340 
Rotational Constants rotational constants  348 
Point Group  351 
Vibrations Vibrational Frequencies vibrations x1388x
Vibrational Intensities  314 
Zero-point energies x347x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   205  
Dipole dipole  274 
Quadrupole quadrupole  242 
Polarizability polarizability  207 
Other results Spin   0  
Number of basis functions   31  
Conformations   1  
2015 06 10 17:36