return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for BF3+ (boron trifluoride cation)

1907021335
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   1144  
Energy 298.15K   442  
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   1144  
HOMO-LUMO Energies HOMO energies   998  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1155  
Internal Coordinates bond lengths bond angles  1155 
Products of moments of inertia moments of inertia  1120 
Rotational Constants rotational constants  1137 
Point Group  1152 
Vibrations Vibrational Frequencies vibrations fun. 1125x
Vibrational Intensities  1208 
Zero-point energies  1125 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   412  
Electronic States Electronic states x 0  
Electrostatics Atom charges   691  
Dipole dipole  846 
Quadrupole quadrupole  740 
Polarizability polarizability  850 
Other results Spin   1146  
Number of basis functions   103  
Conformations   3 x