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

All data (experiment and calculated) in the CCCBDB for BF3- (Borane, trifluoro- 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   504  
Energy 298.15K   17  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  188 
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   497  
HOMO-LUMO Energies HOMO energies   496  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  496  
Internal Coordinates bond lengths bond angles  496 
Products of moments of inertia moments of inertia  478 
Rotational Constants rotational constants  490 
Point Group  498 
Vibrations Vibrational Frequencies vibrations  496 
Vibrational Intensities  449 
Zero-point energies  496 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   277  
Dipole dipole  289 
Quadrupole quadrupole  283 
Polarizability polarizability  256 
Other results Spin   491  
Number of basis functions   37  
Diagnostics   0  
Conformations   2 x