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

All data (experiment and calculated) in the CCCBDB for CF3COOH (trifluoroacetic acid)

Other names
Perfluoroacetic acid; Acetic acid, trifluoro-; Trifluoroethanoic acid; 2,2,2-Trifluoroacetic acid;
INChI
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

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      
Energy 0K   301  
Energy 298.15K   6  
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   301  
HOMO-LUMO Energies HOMO energies   277  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x297  
Internal Coordinates bond lengths bond angles x297x
Products of moments of inertia moments of inertia  292 
Rotational Constants rotational constants  297 
Point Group  302 
Vibrations Vibrational Frequencies vibrations  287 
Vibrational Intensities  269 
Zero-point energies  287 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   183  
Dipole dipole x241x
Quadrupole quadrupole  217 
Polarizability polarizability  183 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1