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All data (experiment and calculated) in the CCCBDB for BF- (Boron monofluoride anion)

1907021335
INChI
InChI=1S/BF/c1-2/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   81  
Energy 298.15K   68  
Atomization Enthalpy 298.15K  2 
Atomization Enthalpy 0K  2 
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   68  
HOMO-LUMO Energies HOMO energies   71  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  76  
Internal Coordinates bond lengths bond angles  76 
Products of moments of inertia moments of inertia  66 
Rotational Constants rotational constants  69 
Point Group  72 
Vibrations Vibrational Frequencies vibrations  70 
Vibrational Intensities  253 
Zero-point energies  70 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   35  
Dipole dipole  55 
Quadrupole quadrupole  50 
Polarizability polarizability  201 
Other results Spin   62  
Number of basis functions   100  
Conformations   1