return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for Br2- (bromine diatomic anion)

1907021335
INChI
InChI=1S/Br2/c1-2/q-1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   708  
Energy 298.15K   32  
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   704  
HOMO-LUMO Energies HOMO energies   603  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  704  
Internal Coordinates bond lengths bond angles  704 
Products of moments of inertia moments of inertia  695 
Rotational Constants rotational constants  704 
Point Group  705 
Vibrations Vibrational Frequencies vibrations  700 
Vibrational Intensities  909 
Zero-point energies  700 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   308  
Electronic States Electronic states x 0  
Electrostatics Atom charges   408  
Dipole dipole  507 
Quadrupole quadrupole  414 
Polarizability polarizability  435 
Other results Spin   703  
Number of basis functions   102  
Conformations   1