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 CF3OH (trifluoromethanol)

Other names
Trifluoromethyl alcohol; Perfluoromethanol;

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   329  
Energy 298.15K   9  
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   329  
HOMO-LUMO Energies HOMO energies   329  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  329  
Internal Coordinates bond lengths bond angles  329 
Products of moments of inertia moments of inertia  320 
Rotational Constants rotational constants  327 
Point Group  331 
Vibrations Vibrational Frequencies vibrations  3900 
Vibrational Intensities  300 
Zero-point energies  325 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   202  
Dipole dipole  267 
Quadrupole quadrupole  235 
Polarizability polarizability  204 
Other results Spin   0  
Number of basis functions   28  
Conformations   1  
2015 06 10 17:36