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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;
INChI
InChI=1S/CHF3O/c2-1(3,4)5/h5H

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   323  
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   324  
HOMO-LUMO Energies HOMO energies   324  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  323  
Internal Coordinates bond lengths bond angles  323 
Products of moments of inertia moments of inertia  314 
Rotational Constants rotational constants  321 
Point Group  325 
Vibrations Vibrational Frequencies vibrations  320 
Vibrational Intensities  291 
Zero-point energies  320 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   197  
Dipole dipole  261 
Quadrupole quadrupole  230 
Polarizability polarizability  197 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1