return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for BF3- (Borane, trifluoro- anion)

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   563  
Energy 298.15K   330  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  185 
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   552  
HOMO-LUMO Energies HOMO energies   557  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  557  
Internal Coordinates bond lengths bond angles  557 
Products of moments of inertia moments of inertia  537 
Rotational Constants rotational constants  551 
Point Group  560 
Vibrations Vibrational Frequencies vibrations  554 
Vibrational Intensities  511 
Zero-point energies  554 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   9  
Electronic States Electronic states x 0  
Electrostatics Atom charges   327  
Dipole dipole  353 
Quadrupole quadrupole  343 
Polarizability polarizability  334 
Other results Spin   552  
Number of basis functions   103  
Conformations   2 x