National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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.3. (XII.A.1.)

Listing of experimental geometry data for OCS (Carbonyl sulfide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1966Herzberg
Calculated rotational constants for OCS (Carbonyl sulfide).

Point Group C∞v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCO 1.160 1 2 1966Herzberg
rCS 1.560 1 3 1966Herzberg
aOCS 180 2 1 3 1966Herzberg
picture of Carbonyl sulfide

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
O2 0.0000 0.0000 1.1600
S3 0.0000 0.0000 -1.5600

Atom - Atom Distances (Å)

  C1 O2 S3

Calculated geometries for OCS (Carbonyl sulfide).
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
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

Got a better number? Please email us at