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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for Br (Bromine atom)

Other names
bromine; bromine;
INChI
InChI=1/Br

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   302  
Energy 298.15K   277  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x311x
Entropy at any temperature   311  
Integrated Heat Capacity integrated heat capacity x311x
Heat Capacity (Cp) Heat capacity x311x
Nuclear Repulsion Energy   32  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x2  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  64 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   48  
Dipole dipole  49 
Quadrupole quadrupole  58 
Polarizability polarizability x5x
Other results Spin   60  
Number of basis functions   7  
Diagnostics   5  
Conformations   1