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 Br2 (Bromine diatomic)

Other names
UN 1744; Dibromine; Broom; Brome; Bromo; Brom;

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   236  
Energy 298.15K   201  
Atomization Enthalpy 298.15K x178x
Atomization Enthalpy 0K x178x
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   211  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x212  
Internal Coordinates bond lengths bond angles x212x
Products of moments of inertia moments of inertia x207x
Rotational Constants rotational constants x212x
Point Group  214 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  205 
Zero-point energies x211x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   171  
Dipole dipole x136x
Quadrupole quadrupole  131 
Polarizability polarizability x137x
Other results Spin   5  
Number of basis functions   12  
Conformations   1  
2015 06 10 17:36