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

All data (experiment and calculated) in the CCCBDB for CF3COF (trifluoroacetyl fluoride)


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   11  
Energy 298.15K   1  
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   11  
HOMO-LUMO Energies HOMO energies   11  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  11  
Internal Coordinates bond lengths bond angles  11 
Products of moments of inertia moments of inertia  10 
Rotational Constants rotational constants  11 
Point Group  12 
Vibrations Vibrational Frequencies vibrations  10 
Vibrational Intensities  10 
Zero-point energies  10 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   6  
Dipole dipole  6 
Quadrupole quadrupole  3 
Polarizability polarizability  6 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1