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

All data (experiment and calculated) in the CCCBDB for BrF3 (Bromine trifluoride)

Other names
Bromine fluoride; Bromine trifluoride;
INChI
InChI=1/BrF3/c2-1(3)4

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   237  
Energy 298.15K   200  
Atomization Enthalpy 298.15K x190x
Atomization Enthalpy 0K x192x
Entropy (298.15K) entropy x179x
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity x179x
Heat Capacity (Cp) Heat capacity x179x
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x214  
Internal Coordinates bond lengths bond angles x214x
Products of moments of inertia moments of inertia x212x
Rotational Constants rotational constants x216x
Point Group  216 
Vibrations Vibrational Frequencies vibrations x213x
Vibrational Intensities  208 
Zero-point energies x213x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   136  
Dipole dipole x147x
Quadrupole quadrupole  137 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1