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

All data (experiment and calculated) in the CCCBDB for CF3COCl (trifluoroacetyl chloride)


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   12  
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   12  
HOMO-LUMO Energies HOMO energies   12  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  12  
Internal Coordinates bond lengths bond angles  12 
Products of moments of inertia moments of inertia  11 
Rotational Constants rotational constants  12 
Point Group  13 
Vibrations Vibrational Frequencies vibrations  11 
Vibrational Intensities  11 
Zero-point energies  11 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   7  
Dipole dipole  7 
Quadrupole quadrupole  4 
Polarizability polarizability  7 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1