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Geometry for CH3SH (Methanethiol) 1A' CS

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

CCSD=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0483 1.1535 0.0000   1.1544 -0.0130 0.0000
S2 -0.0483 -0.6673 0.0000   -0.6655 -0.0686 0.0000
H3 1.2913 -0.8174 0.0000   -0.8565 1.2657 0.0000
H4 -1.0967 1.4631 0.0000   1.4960 -1.0514 0.0000
H5 0.4335 1.5551 0.8952   1.5411 0.4808 0.8952
H6 0.4335 1.5551 -0.8952   1.5411 0.4808 -0.8952
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8207 2.3830 1.0932 1.0930 1.0930
S2 1.8207 1.3480 2.3744 2.4439 2.4439
H3 2.3830 1.3480 3.3020 2.6769 2.6769
H4 1.0932 2.3744 3.3020 1.7752 1.7752
H5 1.0930 2.4439 2.6769 1.7752 1.7904
H6 1.0930 2.4439 2.6769 1.7752 1.7904
Maximum atom distance is 3.3020Å 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 96.393 S2 C1 H4 106.456
S2 C1 H5 111.558 S2 C1 H6 111.558
H4 C1 H5 108.577 H4 C1 H6 108.577
H5 C1 H6 109.967

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