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

All data (experiment and calculated) in the CCCBDB for BrF5 (bromine pentafluoride)

Other names
Bromine fluoride; pentafluorobromine; Bromine pentafluoride;
INChI
InChI=1/BrF5/c2-1(3,4,5)6

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   197  
Energy 298.15K   154  
Atomization Enthalpy 298.15K x145x
Atomization Enthalpy 0K x160x
Entropy (298.15K) entropy x150x
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity x150x
Heat Capacity (Cp) Heat capacity x150x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants x195x
Point Group  197 
Vibrations Vibrational Frequencies vibrations x173x
Vibrational Intensities  172 
Zero-point energies x173x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   123  
Dipole dipole x124x
Quadrupole quadrupole  122 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1