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 B2 (Boron diatomic)

Other names
boron; boron dimer; diboron;

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   1438  
Energy 298.15K   60  
Atomization Enthalpy 298.15K x29x
Atomization Enthalpy 0K x76x
Entropy (298.15K) entropy x1x
Entropy at any temperature   1  
Integrated Heat Capacity integrated heat capacity x1x
Heat Capacity (Cp) Heat capacity x1x
Nuclear Repulsion Energy   1420  
HOMO-LUMO Energies HOMO energies   1242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1375  
Internal Coordinates bond lengths bond angles x1375x
Products of moments of inertia moments of inertia x1389x
Rotational Constants rotational constants x1414x
Point Group  1424 
Vibrations Vibrational Frequencies vibrations x1417x
Vibrational Intensities  1822 
Zero-point energies x1415x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 911  
Electrostatics Atom charges   816  
Dipole dipole  983 
Quadrupole quadrupole  898 
Polarizability polarizability  743 
Other results Spin   976  
Number of basis functions   134  
Conformations   1  
2015 06 10 17:36