return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for SCl2 (Sulfur dichloride)

22 02 02 11 45
Other names
Sulfur chloride; Chlorine sulfide; Dichlorosulfane; Monosulfur dichloride; Sulfur(II) chloride; Chloride of sulfur; hypochlorous thioanhydride;
INChI INChIKey SMILES IUPAC name
InChI=1S/Cl2S/c1-3-2 FWMUJAIKEJWSSY-UHFFFAOYSA-N 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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 525   webbook      
2 A1 208   webbook      
3 B2 535   webbook      

vibrational zero-point energy: 634.0 cm-1 (from fundamental vibrations)
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
0.48746 0.09743 0.08108 2000Biz/Clu:275

Calculated rotational constants for SCl2 (Sulfur dichloride).
Product of moments of inertia moments of inertia
1244096amu3Å6   5.696678459826E-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 2.013 0.001 1 2 2000Biz/Clu:275 rs structure
aClSCl 102.71 0.09 2 1 3 2000Biz/Clu:275 rs structure

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.8547
Cl2 0.0000 1.5721 -0.4022
Cl3 0.0000 -1.5721 -0.4022

Atom - Atom Distances bond lengths
Distances in Å
  S1 Cl2 Cl3
S1   2.01282.0128
Cl2 2.0128   3.1441
Cl3 2.01283.1441  

Calculated geometries for SCl2 (Sulfur dichloride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
Cl2 S1 Cl3 102.710

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
S-Cl 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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C2v True 0.000 0.000 0.360 0.360 1972Mur/Wil:575 MW +- 0.01 Dμ0 C2v 1 2
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 SCl2 (Sulfur dichloride).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for SCl2 (Sulfur dichloride).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
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  
2000Biz/Clu:275 L Bizzocchi, L Cludi, C Degli Esposti, A Giorgi "Millimeter-Wave Spectroscopy of Sulfur Dichloride" J. Mol. Spect. 204, 275-280, 2000 10.1006/jmsp.2000.8223
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]


Browse
PreviousNext