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 BrF- (bromine fluoride anion)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   230  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  3 
Atomization Enthalpy 0K  149 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   225  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  226  
Internal Coordinates bond lengths bond angles  226 
Products of moments of inertia moments of inertia  217 
Rotational Constants rotational constants  224 
Point Group  227 
Vibrations Vibrational Frequencies vibrations  225 
Vibrational Intensities  217 
Zero-point energies  225 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   115  
Dipole dipole  137 
Quadrupole quadrupole  134 
Polarizability polarizability  138 
Other results Spin   214  
Number of basis functions   12  
Conformations   1  
2015 06 10 17:36