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

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

Other names
Trifluoromethyl; Trifluoromethyl radical;
INChI
InChI=1/CF3/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   253  
Energy 298.15K   240  
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   207  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x178  
Internal Coordinates bond lengths bond angles x178x
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants x198x
Point Group  198 
Vibrations Vibrational Frequencies vibrations x199x
Vibrational Intensities  193 
Zero-point energies x199x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole  154 
Quadrupole quadrupole  159 
Polarizability polarizability  134 
Other results Spin   151  
Number of basis functions   32  
Diagnostics   5  
Conformations   1