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

Listing of experimental data for ClS2 (Sulfur chloride)

Other names
Sulfur chloride;
INChI SMILES IUPAC name
InChI=1S/ClS2/c1-3-2 ClS[S]
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 78.60 8.40 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 79.50 8.40 kJ mol-1 JANAF
Entropy (298.15K) entropy 291.69   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.47   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 50.82   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' 662 VEEL5      
2 A' 450 VEEL5      
3 A' 196        

vibrational zero-point energy: 654.0 cm-1
Calculated vibrational frequencies for ClS2 (Sulfur chloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.61108 0.09432 0.08159 1994Fuj/Hir:1043

Calculated rotational constants for ClS2 (Sulfur chloride).

Product of moments of inertia moments of inertia
1018771amu3Å6   4.66492188011175E-114gm3 cm6

Geometric Data
picture of Sulfur chloride

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
rSS 1.906   2 3 1994Fuj/Hir:1043
rSCl 2.071   1 2 1994Fuj/Hir:1043
aSSCl 110.3 1 2 3 1994Fuj/Hir:1043

Cartesians
Atom x (Å) y (Å) z (Å)
Cl1 -1.5694 -0.5810 0.0000
S2 0.0000 0.7703 0.0000
S3 1.6675 -0.1529 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Cl1 S2 S3
Cl1   2.07103.2651
S2 2.0710   1.9060
S3 3.26511.9060  

Calculated geometries for ClS2 (Sulfur chloride).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 S2 S3 110.300

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

Connectivity
Atom 1 Atom 2
Cl1 S2
S2 S3

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A"
23000 2  
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for ClS2 (Sulfur chloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for ClS2 (Sulfur chloride).

References
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squib reference DOI
1994Fuj/Hir:1043 Fujitake, M.; Hirota, E. "The microwave spectrum of the ClS2 free radical." Can. J. Phys. 72, 1043 (1994) 10.1139/p94-136
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


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