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

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


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   255  
Energy 298.15K   10  
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   251  
HOMO-LUMO Energies HOMO energies   251  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  250  
Internal Coordinates bond lengths bond angles  250 
Products of moments of inertia moments of inertia  244 
Rotational Constants rotational constants  251 
Point Group  252 
Vibrations Vibrational Frequencies vibrations  258 
Vibrational Intensities  237 
Zero-point energies  258 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   141  
Dipole dipole  157 
Quadrupole quadrupole  150 
Polarizability polarizability  141 
Other results Spin   246  
Number of basis functions   37  
Diagnostics   0  
Conformations   3 x