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 CH3S (thiomethoxy)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
5.68000 0.44958  
Rotational Constants from 1989Hsu/Liu:6852
Calculated rotational constants for CH3S (thiomethoxy).

Point Group C3v

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
rCH 1.090 1 3 1986End/Sai:1770
rCS 1.791 1 2 1986End/Sai:1770
aHCS 110 2 1 3 1986End/Sai:1770
aHCH 108.94 3 1 4 1986End/Sai:1770 by symmetry
picture of thiomethoxy

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C-S 1

Atom x (Å) y (Å) z (Å)
C1 -1.1018 0.0001 -0.0031
S2 0.6892 0.0000 0.0004
H3 -1.4766 -0.0078 1.0204
H4 -1.4704 0.8988 -0.4977
H5 -1.4695 -0.8918 -0.5105

Atom - Atom Distances (Å)

  C1 S2 H3 H4 H5

Calculated geometries for CH3S (thiomethoxy).
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
1986End/Sai:1770 Endo, Saito, Hirota, The microwave spectrum of the thiomethoxy radical CH3S, J. Chem. Phys., Vol. 85, # 4, pgs. 1770-1777 10.1063/1.451178
1989Hsu/Liu:6852 Hsu, Y.C.; Liu, X.; Miller, T. "Rotational analysis of electronic transition of the jet cooled methylthio radical." Journal of Chemical Physics. 90, 6852-6857 (1989) 10.1063/1.456258

Got a better number? Please email us at