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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;
INChI
InChI=1/Br2/c1-2

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   226  
Energy 298.15K   206  
Atomization Enthalpy 298.15K x182x
Atomization Enthalpy 0K x182x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x183x
Heat Capacity (Cp) Heat capacity x183x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x203  
Internal Coordinates bond lengths bond angles x203x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x204x
Point Group  205 
Vibrations Vibrational Frequencies vibrations x202x
Vibrational Intensities  191 
Zero-point energies x202x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole x124x
Quadrupole quadrupole  120 
Polarizability polarizability  126 
Other results Spin   5  
Number of basis functions   4  
Diagnostics   6  
Conformations   1