National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

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   276  
Energy 298.15K   61  
Atomization Enthalpy 298.15K x48x
Atomization Enthalpy 0K x50x
Entropy (298.15K) entropy x23x
Entropy at any temperature   23  
Integrated Heat Capacity integrated heat capacity x23x
Heat Capacity (Cp) Heat capacity x23x
Nuclear Repulsion Energy   242  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x213  
Internal Coordinates bond lengths bond angles x213x
Products of moments of inertia moments of inertia  216 
Rotational Constants rotational constants x225x
Point Group  243 
Vibrations Vibrational Frequencies vibrations x1350x
Vibrational Intensities  386 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  170 
Quadrupole quadrupole  190 
Polarizability polarizability  184 
Other results Spin   242  
Number of basis functions   92  
Conformations   1  
2015 06 10 17:36