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 Na2 (Sodium diatomic)

Other names
Sodium; Sodium dimer; disodium;

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   898  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x196x
Atomization Enthalpy 0K x201x
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   863  
HOMO-LUMO Energies HOMO energies   824  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x822  
Internal Coordinates bond lengths bond angles x822x
Products of moments of inertia moments of inertia x831x
Rotational Constants rotational constants x833x
Point Group  867 
Vibrations Vibrational Frequencies vibrations x846x
Vibrational Intensities  711 
Zero-point energies x846x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   420  
Dipole dipole x512x
Quadrupole quadrupole  459 
Polarizability polarizability  449 
Other results Spin   5  
Number of basis functions   18  
Conformations   1  
2015 06 10 17:36