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
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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).
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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

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