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 BrO (Bromine monoxide)


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   416  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   413  
HOMO-LUMO Energies HOMO energies   396  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x413  
Internal Coordinates bond lengths bond angles x413x
Products of moments of inertia moments of inertia x404x
Rotational Constants rotational constants x412x
Point Group  415 
Vibrations Vibrational Frequencies vibrations x407x
Vibrational Intensities  365 
Zero-point energies x407x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   255  
Dipole dipole  252 
Quadrupole quadrupole  266 
Polarizability polarizability  233 
Other results Spin   414  
Number of basis functions   58  
Conformations   1  
2015 06 10 17:36