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

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

Other names
Borane, trifluoro-; Boron fluoride; Boron fluoride (BF3); Boron trifluoride; Fluorure de bore; Trifluoroboron; UN 1008; Trifluoroborane;
INChI
InChI=1/BF3/c2-1(3)4

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   874  
Energy 298.15K   255  
Atomization Enthalpy 298.15K x245x
Atomization Enthalpy 0K x250x
Entropy (298.15K) entropy x213x
Entropy at any temperature   213  
Integrated Heat Capacity integrated heat capacity x213x
Heat Capacity (Cp) Heat capacity x213x
Nuclear Repulsion Energy   830  
HOMO-LUMO Energies HOMO energies   797  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x790  
Internal Coordinates bond lengths bond angles x790x
Products of moments of inertia moments of inertia  804 
Rotational Constants rotational constants  808 
Point Group  821 
Vibrations Vibrational Frequencies vibrations x804x
Vibrational Intensities  643 
Zero-point energies x804x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   406  
Dipole dipole x473x
Quadrupole quadrupole x426x
Polarizability polarizability  383 
Other results Spin   4  
Number of basis functions   37  
Diagnostics   5  
Conformations   1