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Experimental data for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

22 02 02 11 45
Other names
Pentafluoro(trifluoromethyl)sulfur; Trifluoromethylsulfur pentafluoride; Pentafluoro(trifluoromethyl)sulfane;
INChI INChIKey SMILES IUPAC name
InChI=1S/CF8S/c2-1(3,4)10(5,6,7,8)9 QIYZKVMAFMDRTP-UHFFFAOYSA-N FC(F)(F)S(F)(F)(F)(F)F Pentafluoro(trifluoromethyl)sulfane
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation   47.00 kJ mol-1 2001Chi/Ken:8403
Hfg(0K) enthalpy of formation -1770.00 47.00 kJ mol-1 2001Chi/Ken:8403
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Sulfur, pentafluoro(trifluoromethyl)-

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-S 1
C-F 3
F-S 5

Connectivity
Atom 1 Atom 2
S1 C2
S1 D6
S1 D7
S1 F8
S1 F9
S1 F10
C2 F3
C2 F4
C2 F5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True           Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-).

References
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squib reference DOI
2001Chi/Ken:8403 RYL Chim, RA Kennedy, RP Tuckett, W Zhou, GK Jarvis, DJ Collins, PA Hatherly "Fragmentation of Energy-Selected SF5CF3+ Probed by Threshold Photoelectron Photoion Coincidence Spectroscopy: Bond Dissociation Energy of SF5-CF3 and Its Atmospheric Implications" J. Phys. Chem. A 2001, 105, 8403-8412 10.1021/jp0116050

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