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Geometry for CH3SH (Methanethiol) 1A' CS

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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0481 1.1599 0.0000   1.1608 -0.0122 0.0000
S2 -0.0481 -0.6693 0.0000   -0.6675 -0.0688 0.0000
H3 1.2976 -0.8293 0.0000   -0.8691 1.2713 0.0000
H4 -1.1023 1.4608 0.0000   1.4943 -1.0565 0.0000
H5 0.4318 1.5590 0.9001   1.5449 0.4798 0.9001
H6 0.4318 1.5590 -0.9001   1.5449 0.4798 -0.9001
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8292 2.4016 1.0963 1.0954 1.0954
S2 1.8292 1.3552 2.3767 2.4507 2.4507
H3 2.4016 1.3552 3.3172 2.6951 2.6951
H4 1.0963 2.3767 3.3172 1.7813 1.7813
H5 1.0954 2.4507 2.6951 1.7813 1.8002
H6 1.0954 2.4507 2.6951 1.7813 1.8002
Maximum atom distance is 3.3172Å 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 96.778 S2 C1 H4 105.933
S2 C1 H5 111.368 S2 C1 H6 111.368
H4 C1 H5 108.739 H4 C1 H6 108.739
H5 C1 H6 110.524

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