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 Li2 (Lithium diatomic)

Other names
Lithium; Lithium dimer; dilithium;

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   508  
Energy 298.15K   62  
Atomization Enthalpy 298.15K x50x
Atomization Enthalpy 0K x53x
Entropy (298.15K) entropy x21x
Entropy at any temperature   21  
Integrated Heat Capacity integrated heat capacity x21x
Heat Capacity (Cp) Heat capacity x21x
Nuclear Repulsion Energy   463  
HOMO-LUMO Energies HOMO energies   458  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x452  
Internal Coordinates bond lengths bond angles x452x
Products of moments of inertia moments of inertia x442x
Rotational Constants rotational constants x449x
Point Group  466 
Vibrations Vibrational Frequencies vibrations x469x
Vibrational Intensities  571 
Zero-point energies x468x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 29  
Electrostatics Atom charges   69  
Dipole dipole x352x
Quadrupole quadrupole  311 
Polarizability polarizability  274 
Other results Spin   26  
Number of basis functions   41  
Conformations   1  
2015 06 10 17:36