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

MP2=FULL/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0498 1.2087 0.0000   1.2096 -0.0139 0.0000
S2 -0.0498 -0.6924 0.0000   -0.6906 -0.0703 0.0000
H3 1.3171 -0.8593 0.0000   -0.8981 1.2910 0.0000
H4 -1.1014 1.5052 0.0000   1.5372 -1.0562 0.0000
H5 0.4397 1.5902 0.8990   1.5764 0.4867 0.8990
H6 0.4397 1.5902 -0.8990   1.5764 0.4867 -0.8990
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.9011 2.4789 1.0926 1.0924 1.0924
S2 1.9011 1.3771 2.4362 2.5016 2.5016
H3 2.4789 1.3771 3.3823 2.7528 2.7528
H4 1.0926 2.4362 3.3823 1.7861 1.7861
H5 1.0924 2.5016 2.7528 1.7861 1.7981
H6 1.0924 2.5016 2.7528 1.7861 1.7981
Maximum atom distance is 3.3823Å 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 96.962 S2 C1 H4 105.746
S2 C1 H5 110.439 S2 C1 H6 110.439
H4 C1 H5 109.661 H4 C1 H6 109.661
H5 C1 H6 110.771

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