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

Listing of experimental data for SCl2 (Sulfur dichloride)

Other names
Sulfur chloride; Chlorine sulfide; Dichlorosulfane; Monosulfur dichloride; Sulfur(II) chloride; Chloride of sulfur; Chlorine sulfide; UN 1828; hypochlorous thioanhydride;
INChI SMILES IUPAC name
InChI=1/Cl2S/c1-3-2 ClSCl hypochlorous thioanhydride
State Conformation
1A1 C2V
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 -17.57   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 281.60   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 A1 525 webbook      
2 A1 208 webbook      
3 B2 535 webbook      

vibrational zero-point energy: 634.0 cm-1
Calculated vibrational frequencies for SCl2 (Sulfur dichloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.48745 0.09743 0.08108 1972Mur/Wil:575

Calculated rotational constants for SCl2 (Sulfur dichloride).

Product of moments of inertia moments of inertia
1244122amu3Å6   5.6968015196985E-114gm3 cm6

Geometric Data
picture of Sulfur dichloride

Point Group C2v

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
rSCl 2.014 0.004 1 2 1972Mur/Wil:575
aClSCl 102.8 0.2 2 1 3 1972Mur/Wil:575

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.8544
Cl2 0.0000 1.5740 -0.4021
Cl3 0.0000 -1.5740 -0.4021

Atom - Atom Distances bond lengths
Distances in Å
  S1 Cl2 Cl3
S1   2.01402.0140
Cl2 2.0140   3.1480
Cl3 2.01403.1480  

Calculated geometries for SCl2 (Sulfur dichloride).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 S1 Cl3 102.800

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
SCl 2

Connectivity
Atom 1 Atom 2
S1 Cl2
S1 Cl3

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.470 0.030     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
0.360 1972Mur/Wil:575  

Calculated electric dipole moments for SCl2 (Sulfur dichloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for SCl2 (Sulfur dichloride).

References
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squib reference DOI
1972Mur/Wil:575 JT Murray, Q Williams, TL Weatherly, "The microwave Spectrum and Molecular Constants of SCl2" Bull. Am. Phys. Soc. 17, 575, 1972  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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