return to home page

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

All data (experiment and calculated) in the CCCBDB for CF3 (Trifluoromethyl radical)

Other names
Trifluoromethyl; Trifluoromethyl radical;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   263  
Energy 298.15K   241  
Atomization Enthalpy 298.15K x235x
Atomization Enthalpy 0K x236x
Entropy (298.15K) entropy x203x
Entropy at any temperature   203  
Integrated Heat Capacity integrated heat capacity x203x
Heat Capacity (Cp) Heat capacity x203x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants x208x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x208x
Vibrational Intensities  202 
Zero-point energies x208x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole  159 
Quadrupole quadrupole  162 
Polarizability polarizability  140 
Other results Spin   161  
Number of basis functions   7  
Diagnostics   5  
Conformations   1