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Geometry for CH3SH (Methanethiol) 1A' CS

1910171554
InChI=1S/CH4S/c1-2/h2H,1H3 INChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N

BLYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0488 1.1814 0.0000   1.1823 -0.0127 0.0000
S2 -0.0488 -0.6803 0.0000   -0.6785 -0.0695 0.0000
H3 1.3093 -0.8408 0.0000   -0.8804 1.2830 0.0000
H4 -1.1095 1.4833 0.0000   1.5164 -1.0638 0.0000
H5 0.4370 1.5768 0.9065   1.5627 0.4849 0.9065
H6 0.4370 1.5768 -0.9065   1.5627 0.4849 -0.9065
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8616 2.4359 1.1029 1.1019 1.1019
S2 1.8616 1.3675 2.4096 2.4803 2.4803
H3 2.4359 1.3675 3.3544 2.7253 2.7253
H4 1.1029 2.4096 3.3544 1.7951 1.7951
H5 1.1019 2.4803 2.7253 1.7951 1.8131
H6 1.1019 2.4803 2.7253 1.7951 1.8131
Maximum atom distance is 3.3544Å between atoms H3 and H4.
picture of Methanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H3 96.742 S2 C1 H4 105.887
S2 C1 H5 111.028 S2 C1 H6 111.028
H4 C1 H5 109.016 H4 C1 H6 109.016
H5 C1 H6 110.713

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.