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Geometry for CH3SH (Methanethiol) 1A' CS

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

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0476 1.1531 0.0000   1.1513 -0.0804 0.0000
S2 -0.0476 -0.6628 0.0000   -0.6639 -0.0288 0.0000
H3 1.2684 -0.8520 0.0000   -0.8156 1.2921 0.0000
H4 -1.0838 1.4577 0.0000   1.4263 -1.1249 0.0000
H5 0.4318 1.5405 0.8853   1.5521 0.3878 0.8853
H6 0.4318 1.5405 -0.8853   1.5521 0.3878 -0.8853
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8160 2.3984 1.0800 1.0788 1.0788
S2 1.8160 1.3295 2.3602 2.4224 2.4224
H3 2.3984 1.3295 3.2966 2.6847 2.6847
H4 1.0800 2.3602 3.2966 1.7572 1.7572
H5 1.0788 2.4224 2.6847 1.7572 1.7707
H6 1.0788 2.4224 2.6847 1.7572 1.7707
Maximum atom distance is 3.2966Å 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 98.180 S2 C1 H4 106.382
S2 C1 H5 111.043 S2 C1 H6 111.043
H4 C1 H5 108.974 H4 C1 H6 108.974
H5 C1 H6 110.309

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