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Geometry for CH3SH (Methanethiol) 1A' CS

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

HF/aug-cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0475 1.1506 0.0000   1.1516 -0.0114 0.0000
S2 -0.0475 -0.6617 0.0000   -0.6599 -0.0682 0.0000
H3 1.2663 -0.8513 0.0000   -0.8906 1.2390 0.0000
H4 -1.0832 1.4557 0.0000   1.4890 -1.0371 0.0000
H5 0.4311 1.5394 0.8847   1.5251 0.4792 0.8847
H6 0.4311 1.5394 -0.8847   1.5251 0.4792 -0.8847
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8123 2.3945 1.0797 1.0784 1.0784
S2 1.8123 1.3274 2.3571 2.4200 2.4200
H3 2.3945 1.3274 3.2928 2.6825 2.6825
H4 1.0797 2.3571 3.2928 1.7558 1.7558
H5 1.0784 2.4200 2.6825 1.7558 1.7694
H6 1.0784 2.4200 2.6825 1.7558 1.7694
Maximum atom distance is 3.2928Å 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 98.214 S2 C1 H4 106.413
S2 C1 H5 111.131 S2 C1 H6 111.131
H4 C1 H5 108.899 H4 C1 H6 108.899
H5 C1 H6 110.248

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