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Experimental data for SFCl (Sulfur chloride fluoride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/ClFS/c1-3-2 FSCl
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
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
1 A' 781   webbook       1
2 A' 552           3 renumbered
3 A' 277           2 renumbered

vibrational zero-point energy: 805.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SFCl (Sulfur chloride fluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.73801 0.15749 0.12955 1997Pre/Ger:10037

Calculated rotational constants for SFCl (Sulfur chloride fluoride).
Product of moments of inertia moments of inertia
318142.3amu3Å6   1.45676474095275E-114gm3 cm6
Geometric Data
picture of Sulfur chloride fluoride

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
rFS 1.606 0.044 1 2 1997Pre/Ger:10037
rSCl 1.994 0.150 1 3 1997Pre/Ger:10037
aFSCl 100.661 0.016 2 1 3 1997Pre/Ger:10037

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.8167 0.0000
F2 1.5597 0.4336 0.0000
Cl3 -0.8257 -0.9983 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  S1 F2 Cl3
S1   1.60601.9940
F2 1.6060   2.7821
Cl3 1.99402.7821  

Calculated geometries for SFCl (Sulfur chloride fluoride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
F2 S1 Cl3 100.661

Bond descriptions


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

Connectivity
Atom 1 Atom 2
S1 F2
S1 Cl3
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 SFCl (Sulfur chloride fluoride).
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 SFCl (Sulfur chloride fluoride).

References
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squib reference DOI
1997Pre/Ger:10037 J Preusser, MD Gerry "Fourier-transform microwave spectrum, structure, harmonic force field, and hyperfine constants of sulfur chloride fluoride, ClSF" J. Chem. Phys. 106 (24) 1997 10037 10.1063/1.474061
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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