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 BHF2 (Difluoroborane)

Other names

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   284  
Energy 298.15K   245  
Atomization Enthalpy 298.15K x238x
Atomization Enthalpy 0K x239x
Entropy (298.15K) entropy x202x
Entropy at any temperature   202  
Integrated Heat Capacity integrated heat capacity x202x
Heat Capacity (Cp) Heat capacity x202x
Nuclear Repulsion Energy   237  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x196  
Internal Coordinates bond lengths bond angles x196x
Products of moments of inertia moments of inertia x213x
Rotational Constants rotational constants x217x
Point Group  219 
Vibrations Vibrational Frequencies vibrations x1284x
Vibrational Intensities  217 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   182  
Dipole dipole  175 
Quadrupole quadrupole  168 
Polarizability polarizability  153 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36