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Geometry for CH3SH (Methanethiol) 1A' CS

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

QCISD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0479 1.1539 0.0000   1.1521 -0.0800 0.0000
S2 -0.0479 -0.6661 0.0000   -0.6672 -0.0293 0.0000
H3 1.2826 -0.8220 0.0000   -0.7860 1.3050 0.0000
H4 -1.0949 1.4575 0.0000   1.4265 -1.1350 0.0000
H5 0.4330 1.5496 0.8940   1.5610 0.3896 0.8940
H6 0.4330 1.5496 -0.8940   1.5610 0.3896 -0.8940
Atom - Atom Distances (Å)
  C1 S2 H3 H4 H5 H6
C1 1.8201 2.3822 1.0901 1.0895 1.0895
S2 1.8201 1.3396 2.3677 2.4372 2.4372
H3 2.3822 1.3396 3.2938 2.6731 2.6731
H4 1.0901 2.3677 3.2938 1.7726 1.7726
H5 1.0895 2.4372 2.6731 1.7726 1.7880
H6 1.0895 2.4372 2.6731 1.7726 1.7880
Maximum atom distance is 3.2938Å 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 96.683 S2 C1 H4 106.171
S2 C1 H5 111.293 S2 C1 H6 111.293
H4 C1 H5 108.831 H4 C1 H6 108.831
H5 C1 H6 110.281

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