return to home page

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

All data (experiment and calculated) in the CCCBDB for BF3+ (boron trifluoride cation)

INChI
InChI=1S/BF3/c2-1(3)4/q+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   235  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   231  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  230  
Internal Coordinates bond lengths bond angles  230 
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  231 
Point Group  232 
Vibrations Vibrational Frequencies vibrations  240 
Vibrational Intensities  219 
Zero-point energies  240 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   141  
Dipole dipole  144 
Quadrupole quadrupole  143 
Polarizability polarizability  128 
Other results Spin   226  
Number of basis functions   34  
Diagnostics   0  
Conformations   1