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 BBr3 (Boron tribromide)

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      
Energy 0K   325  
Energy 298.15K   6  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   322  
HOMO-LUMO Energies HOMO energies   323  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x323  
Internal Coordinates bond lengths bond angles x323x
Products of moments of inertia moments of inertia  314 
Rotational Constants rotational constants  321 
Point Group  324 
Vibrations Vibrational Frequencies vibrations x1914x
Vibrational Intensities  294 
Zero-point energies x319x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   198  
Dipole dipole  261 
Quadrupole quadrupole  229 
Polarizability polarizability  200 
Other results Spin   0  
Number of basis functions   26  
Conformations   1  
2015 06 10 17:36