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 B2H6 (Diborane)

Other names
Boron hydride; Diboron hexahydride; Boroethane; UN 1911;

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   300  
Energy 298.15K   256  
Atomization Enthalpy 298.15K x243x
Atomization Enthalpy 0K x254x
Entropy (298.15K) entropy x217x
Entropy at any temperature   217  
Integrated Heat Capacity integrated heat capacity x217x
Heat Capacity (Cp) Heat capacity x217x
Nuclear Repulsion Energy   256  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x228  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x245x
Rotational Constants rotational constants x250x
Point Group  251 
Vibrations Vibrational Frequencies vibrations x4464x
Vibrational Intensities  241 
Zero-point energies x248x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole  175 
Quadrupole quadrupole  170 
Polarizability polarizability  111 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36