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II.A.1. (XV.A.)

Listing of experimental data for SF3 (Sulfur trifluoride)

INChI SMILES IUPAC name
InChI=1S/F3S/c1-4(2)3 F[S](F)F
State Conformation
2A' 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 -442.80 -439.00 kJ mol-1 1995Iri:5357
Hfg(0K) enthalpy of formation 6.10 -439.00 kJ mol-1 1995Iri:5357
Entropy (298.15K) entropy 294.40 0.90 J K-1 mol-1 1995Iri:5357
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 13.89 0.09 kJ mol-1 1995Iri:5357
Heat Capacity (298.15K) heat capacity 62.36   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 844 webbook      
5 A" 682 webbook      

Calculated vibrational frequencies for SF3 (Sulfur trifluoride).
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 SF3 (Sulfur trifluoride).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of Sulfur trifluoride

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 SF3 (Sulfur trifluoride).

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

Connectivity
Atom 1 Atom 2
S1 F2
S1 F3
S1 F4

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.180 0.070     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
3.070 0.200 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for SF3 (Sulfur trifluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for SF3 (Sulfur trifluoride).

References
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squib reference DOI
1995Iri:5357 KK Irikura " STRUCTURE AND THERMOCHEMISTRY OF SULFUR FLUORIDES SFN (N=1-5) AND THEIR IONS SFN+ (N=1-5)" JOURNAL OF CHEMICAL PHYSICS 102, 5357-5367, 1995 10.1063/1.469263
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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