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Geometry for CH3SH (Methanethiol) 1A' CS

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

TPSSh/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0480 1.1589 0.0000   1.1571 -0.0806 0.0000
S2 -0.0480 -0.6676 0.0000   -0.6687 -0.0292 0.0000
H3 1.2865 -0.8302 0.0000   -0.7936 1.3094 0.0000
H4 -1.0954 1.4576 0.0000   1.4262 -1.1360 0.0000
H5 0.4323 1.5503 0.8947   1.5618 0.3884 0.8947
H6 0.4323 1.5503 -0.8947   1.5618 0.3884 -0.8947
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8265 2.3953 1.0891 1.0883 1.0883
S2 1.8265 1.3444 2.3693 2.4393 2.4393
H3 2.3953 1.3444 3.3027 2.6827 2.6827
H4 1.0891 2.3693 3.3027 1.7728 1.7728
H5 1.0883 2.4393 2.6827 1.7728 1.7895
H6 1.0883 2.4393 2.6827 1.7728 1.7895
Maximum atom distance is 3.3027Å 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 96.946 S2 C1 H4 105.918
S2 C1 H5 111.075 S2 C1 H6 111.075
H4 C1 H5 109.012 H4 C1 H6 109.012
H5 C1 H6 110.602

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