return to home page

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   212  
Energy 298.15K   10  
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   209  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  199  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  202 
Rotational Constants rotational constants  209 
Point Group  210 
Vibrations Vibrational Frequencies vibrations  209 
Vibrational Intensities  209 
Zero-point energies  209 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   137  
Dipole dipole  137 
Quadrupole quadrupole  137 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   1