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Geometry for CH3SH (Methanethiol) 1A' CS

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

PBEPBE/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0481 1.1603 0.0000   1.1613 -0.0121 0.0000
S2 -0.0481 -0.6692 0.0000   -0.6674 -0.0689 0.0000
H3 1.2972 -0.8318 0.0000   -0.8717 1.2708 0.0000
H4 -1.1023 1.4611 0.0000   1.4946 -1.0564 0.0000
H5 0.4321 1.5582 0.9002   1.5441 0.4803 0.9002
H6 0.4321 1.5582 -0.9002   1.5441 0.4803 -0.9002
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8296 2.4039 1.0962 1.0951 1.0951
S2 1.8296 1.3552 2.3768 2.4500 2.4500
H3 2.4039 1.3552 3.3189 2.6965 2.6965
H4 1.0962 2.3768 3.3189 1.7816 1.7816
H5 1.0951 2.4500 2.6965 1.7816 1.8005
H6 1.0951 2.4500 2.6965 1.7816 1.8005
Maximum atom distance is 3.3189Å 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 96.891 S2 C1 H4 105.923
S2 C1 H5 111.304 S2 C1 H6 111.304
H4 C1 H5 108.784 H4 C1 H6 108.784
H5 C1 H6 110.575

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