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

All data (experiment and calculated) in the CCCBDB for CF3OF (Trifluoromethylhypofluorite)

Other names
Hypofluorous acid, trifluoromethyl ester; perfluoromethanol; trifluoromethyl hypofluorite;
INChI
InChI=1S/CF4O/c2-1(3,4)6-5

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   222  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x8x
Atomization Enthalpy 0K  185 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   219  
HOMO-LUMO Energies HOMO energies   218  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  210 
Rotational Constants rotational constants  218 
Point Group  220 
Vibrations Vibrational Frequencies vibrations  217 
Vibrational Intensities  217 
Zero-point energies  217 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  142 
Quadrupole quadrupole  140 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1