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

All data (experiment and calculated) in the CCCBDB for F3- (trifluoride anion)


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   374  
Energy 298.15K   19  
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   380  
HOMO-LUMO Energies HOMO energies   376  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  376  
Internal Coordinates bond lengths bond angles  376 
Products of moments of inertia moments of inertia  361 
Rotational Constants rotational constants  376 
Point Group  382 
Vibrations Vibrational Frequencies vibrations x374x
Vibrational Intensities  329 
Zero-point energies  374 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   217  
Dipole dipole  287 
Quadrupole quadrupole  253 
Polarizability polarizability  223 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   2 x