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

Listing of experimental data for SOCl2 (thionyl chloride)

Other names
Sulfinyl chloride; Sulfur chloride oxide; Sulfurous dichloride; Sulfurous oxychloride; Thionyl dichloride; Sulfinyl dichloride; Sulfur oxychloride;
INChI SMILES IUPAC name
InChI=1/Cl2OS/c1-4(2)3 O=S(Cl)Cl Sulfurous dichloride
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 1251 Shim      
2 A' 492 Shim      
3 A' 344 Shim      
4 A' 194 Shim      
5 A" 455 Shim      
6 A" 284 Shim      

vibrational zero-point energy: 1510.0 cm-1
Calculated vibrational frequencies for SOCl2 (thionyl chloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.16968 0.09415 0.06539 1994Mul/Ger:3473

Calculated rotational constants for SOCl2 (thionyl chloride).

Product of moments of inertia moments of inertia
4586140amu3Å6   2.0999804358594E-113gm3 cm6

Geometric Data
picture of thionyl 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
rSO 1.443 0.006 1 2 1976Hellwege(II/7) ED, ra
rSCl 2.076 0.006 1 3 1976Hellwege(II/7)
aClSCl 96.1 0.7 3 1 4 1976Hellwege(II/7)
aOSCl 106.3 0.6 2 1 3 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.7520 0.0000
O2 1.4168 1.0255 0.0000
Cl3 -0.3334 -0.5952 1.5440
Cl4 -0.3334 -0.5952 -1.5440

Atom - Atom Distances bond lengths
Distances in Å
  S1 O2 Cl3 Cl4
S1   1.44302.07602.0760
O2 1.4430   2.84142.8414
Cl3 2.07602.8414   3.0880
Cl4 2.07602.84143.0880  

Calculated geometries for SOCl2 (thionyl chloride).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 Cl3 106.300 O2 S1 Cl4 106.300
Cl3 S1 Cl4 96.100

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O=S 1
Cl-S 2

Connectivity
Atom 1 Atom 2
S1 O2
S1 Cl3
S1 Cl4

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

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

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.450 NSRDS-NBS10  

Calculated electric dipole moments for SOCl2 (thionyl chloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for SOCl2 (thionyl chloride).

References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


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