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Geometry for CH3SH (Methanethiol) 1A' CS

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

CCSD(T)/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0479 1.1561 0.0000   1.1570 -0.0134 0.0000
S2 -0.0479 -0.6687 0.0000   -0.6670 -0.0679 0.0000
H3 1.2800 -0.8159 0.0000   -0.8538 1.2551 0.0000
H4 -1.0911 1.4678 0.0000   1.4997 -1.0468 0.0000
H5 0.4328 1.5553 0.8912   1.5417 0.4791 0.8912
H6 0.4328 1.5553 -0.8912   1.5417 0.4791 -0.8912
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8248 2.3775 1.0888 1.0885 1.0885
S2 1.8248 1.3361 2.3776 2.4437 2.4437
H3 2.3775 1.3361 3.2920 2.6711 2.6711
H4 1.0888 2.3776 3.2920 1.7676 1.7676
H5 1.0885 2.4437 2.6711 1.7676 1.7824
H6 1.0885 2.4437 2.6711 1.7676 1.7824
Maximum atom distance is 3.2920Å 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 96.326 S2 C1 H4 106.633
S2 C1 H5 111.517 S2 C1 H6 111.517
H4 C1 H5 108.554 H4 C1 H6 108.554
H5 C1 H6 109.928

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