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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
A B C
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
C11.81582.43461.10031.10591.0995
S21.81581.32702.40542.40702.4028
H32.43461.32702.68713.36592.6867
H41.10032.40542.68711.81141.8070
H51.10592.40703.36591.81141.8097
H61.09952.40282.68671.80701.8097

Calculated geometries for CH3SH (Methanethiol).
References
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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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