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Geometry for CH3SH (Methanethiol) 1A' CS

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

MP2=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0479 1.1481 0.0000   1.1490 -0.0125 0.0000
S2 -0.0479 -0.6644 0.0000   -0.6626 -0.0683 0.0000
H3 1.2859 -0.8201 0.0000   -0.8593 1.2600 0.0000
H4 -1.0915 1.4595 0.0000   1.4925 -1.0461 0.0000
H5 0.4296 1.5509 0.8914   1.5370 0.4772 0.8914
H6 0.4296 1.5509 -0.8914   1.5370 0.4772 -0.8914
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8124 2.3775 1.0891 1.0886 1.0886
S2 1.8124 1.3428 2.3664 2.4352 2.4352
H3 2.3775 1.3428 3.2937 2.6739 2.6739
H4 1.0891 2.3664 3.2937 1.7654 1.7654
H5 1.0886 2.4352 2.6739 1.7654 1.7829
H6 1.0886 2.4352 2.6739 1.7654 1.7829
Maximum atom distance is 3.2937Å 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 96.662 S2 C1 H4 106.618
S2 C1 H5 111.721 S2 C1 H6 111.721
H4 C1 H5 108.330 H4 C1 H6 108.330
H5 C1 H6 109.953

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