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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   210  
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   208  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  207  
Internal Coordinates bond lengths bond angles  207 
Products of moments of inertia moments of inertia  193 
Rotational Constants rotational constants  200 
Point Group  209 
Vibrations Vibrational Frequencies vibrations  199 
Vibrational Intensities  199 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   130  
Dipole dipole  130 
Quadrupole quadrupole  126 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1