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

All data (experiment and calculated) in the CCCBDB for BrF- (bromine fluoride anion)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   222  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  3 
Atomization Enthalpy 0K  154 
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   218  
HOMO-LUMO Energies HOMO energies   218  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  218  
Internal Coordinates bond lengths bond angles  218 
Products of moments of inertia moments of inertia  210 
Rotational Constants rotational constants  217 
Point Group  219 
Vibrations Vibrational Frequencies vibrations  217 
Vibrational Intensities  203 
Zero-point energies  217 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   114  
Dipole dipole  126 
Quadrupole quadrupole  124 
Polarizability polarizability  128 
Other results Spin   206  
Number of basis functions   4  
Diagnostics   1  
Conformations   1