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 Mg2 (Magnesium diatomic)

Other names
Magnesium; Magnesium dimer; dimagnesium;

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   424  
Energy 298.15K   39  
Atomization Enthalpy 298.15K x25x
Atomization Enthalpy 0K x26x
Entropy (298.15K) entropy x5x
Entropy at any temperature   5  
Integrated Heat Capacity integrated heat capacity x5x
Heat Capacity (Cp) Heat capacity x5x
Nuclear Repulsion Energy   402  
HOMO-LUMO Energies HOMO energies   345  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x384  
Internal Coordinates bond lengths bond angles x384x
Products of moments of inertia moments of inertia x381x
Rotational Constants rotational constants x389x
Point Group  408 
Vibrations Vibrational Frequencies vibrations x389x
Vibrational Intensities  493 
Zero-point energies x389x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   219  
Dipole dipole x268x
Quadrupole quadrupole  258 
Polarizability polarizability  233 
Other results Spin   0  
Number of basis functions   40  
Conformations   1  
2015 06 10 17:36