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

All data (experiment and calculated) in the CCCBDB for BF (Boron monofluoride)

Other names

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   875  
Energy 298.15K   297  
Atomization Enthalpy 298.15K x279x
Atomization Enthalpy 0K x293x
Entropy (298.15K) entropy x263x
Entropy at any temperature   263  
Integrated Heat Capacity integrated heat capacity x263x
Heat Capacity (Cp) Heat capacity x263x
Nuclear Repulsion Energy   827  
HOMO-LUMO Energies HOMO energies   664  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x792  
Internal Coordinates bond lengths bond angles x792x
Products of moments of inertia moments of inertia x809x
Rotational Constants rotational constants x813x
Point Group  815 
Vibrations Vibrational Frequencies vibrations x813x
Vibrational Intensities  655 
Zero-point energies x813x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   395  
Dipole dipole x450x
Quadrupole quadrupole  419 
Polarizability polarizability  334 
Other results Spin   10  
Number of basis functions   6  
Diagnostics   6  
Conformations   1