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Geometry for CH3SH (Methanethiol) 1A' CS

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

QCISD(T)/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0485 1.1700 0.0000   1.1709 -0.0130 0.0000
S2 -0.0485 -0.6749 0.0000   -0.6731 -0.0689 0.0000
H3 1.2987 -0.8287 0.0000   -0.8677 1.2730 0.0000
H4 -1.1080 1.4759 0.0000   1.5088 -1.0627 0.0000
H5 0.4382 1.5659 0.9056   1.5518 0.4854 0.9056
H6 0.4382 1.5659 -0.9056   1.5518 0.4854 -0.9056
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8449 2.4104 1.1028 1.1016 1.1016
S2 1.8449 1.3560 2.3976 2.4654 2.4654
H3 2.4104 1.3560 3.3322 2.7009 2.7009
H4 1.1028 2.3976 3.3322 1.7941 1.7941
H5 1.1016 2.4654 2.7009 1.7941 1.8111
H6 1.1016 2.4654 2.7009 1.7941 1.8111
Maximum atom distance is 3.3322Å 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 96.513 S2 C1 H4 106.104
S2 C1 H5 111.059 S2 C1 H6 111.059
H4 C1 H5 108.951 H4 C1 H6 108.951
H5 C1 H6 110.575

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