National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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=1S/Cl2OS/c1-4(2)3 FYSNRJHAOHDILO-UHFFFAOYSA-N 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)


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
S-Cl 2


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).

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
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 (  

Got a better number? Please email us at