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

All data (experiment and calculated) in the CCCBDB for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

Other names
Pentafluoro(trifluoromethyl)sulfur; Trifluoromethylsulfur pentafluoride;
INChI
InChI=1S/CF8S/c2-1(3,4)10(5,6,7,8)9

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      
Enthalpy 0K enthalpy of formation x    
Energy 0K   200  
Energy 298.15K   8  
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   198  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  197  
Internal Coordinates bond lengths bond angles  197 
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  190 
Point Group  199 
Vibrations Vibrational Frequencies vibrations  190 
Vibrational Intensities  190 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   124  
Dipole dipole  124 
Quadrupole quadrupole  123 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1