National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3SH (Methanethiol)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
3.42541 0.43188 0.41316
Rotational Constants from 1999Bet/Sas:789
Calculated rotational constants for CH3SH (Methanethiol).

Point Group Cs

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
rCS 1.818 1 2 1966Herzberg
rCH 1.104 1 4 1966Herzberg
rSH 1.329 2 3 1966Herzberg
aHCH 110.3 4 1 5 1966Herzberg
aHSC 100.3 1 2 3 1966Herzberg
picture of Methanethiol

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 -0.8500 -0.0344 -0.2000
S2 0.9000 -0.5125 -0.1219
H3 1.4219 0.5781 0.4250
H4 -0.9406 0.8688 -0.8219
H5 -1.4219 -0.8688 -0.6469
H6 -1.2031 0.1656 0.8219

Atom - Atom Distances (Å)

  C1 S2 H3 H4 H5 H6

Calculated geometries for CH3SH (Methanethiol).
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1999Bet/Sas:789 FL Bettens, KVLN Sastry, E Herbst, S Albert, LC Osterling, FC De Lucia. "The millmeter- and submillimeter-wave spectrum of methyl mercaptan (CH3SH)" Astrophysical J. 510, 789-794, 1999 10.1086/306633

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