return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3SH (Methanethiol) 1A' CS

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

B2PLYP=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0482 1.1643 0.0000   1.1653 -0.0123 0.0000
S2 -0.0482 -0.6710 0.0000   -0.6692 -0.0689 0.0000
H3 1.2938 -0.8348 0.0000   -0.8743 1.2675 0.0000
H4 -1.1012 1.4680 0.0000   1.5012 -1.0554 0.0000
H5 0.4342 1.5588 0.9000   1.5447 0.4820 0.9000
H6 0.4342 1.5588 -0.9000   1.5447 0.4820 -0.9000
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8354 2.4079 1.0958 1.0947 1.0947
S2 1.8354 1.3520 2.3841 2.4525 2.4525
H3 2.4079 1.3520 3.3225 2.6979 2.6979
H4 1.0958 2.3841 3.3225 1.7820 1.7820
H5 1.0947 2.4525 2.6979 1.7820 1.8000
H6 1.0947 2.4525 2.6979 1.7820 1.8000
Maximum atom distance is 3.3225Å 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 96.958 S2 C1 H4 106.086
S2 C1 H5 111.122 S2 C1 H6 111.122
H4 C1 H5 108.881 H4 C1 H6 108.881
H5 C1 H6 110.599

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