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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N

PBEPBE/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6646   0.6646 0.0000 0.0000
C2 0.0000 1.3910 -0.5157   -0.5157 0.0000 1.3910
C3 0.0000 -1.3910 -0.5157   -0.5157 0.0000 -1.3910
H4 0.0000 2.3169 0.0782   0.0782 0.0000 2.3169
H5 0.0000 -2.3169 0.0782   0.0782 0.0000 -2.3169
H6 0.9007 1.3792 -1.1503   -1.1503 0.9007 1.3792
H7 -0.9007 1.3792 -1.1503   -1.1503 -0.9007 1.3792
H8 -0.9007 -1.3792 -1.1503   -1.1503 -0.9007 -1.3792
H9 0.9007 -1.3792 -1.1503   -1.1503 0.9007 -1.3792
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8243 1.8243 2.3900 2.3900 2.4509 2.4509 2.4509 2.4509
C2 1.8243 2.7821 1.1000 3.7552 1.1019 1.1019 2.9813 2.9813
C3 1.8243 2.7821 3.7552 1.1000 2.9813 2.9813 1.1019 1.1019
H4 2.3900 1.1000 3.7552 4.6339 1.7888 1.7888 3.9977 3.9977
H5 2.3900 3.7552 1.1000 4.6339 3.9977 3.9977 1.7888 1.7888
H6 2.4509 1.1019 2.9813 1.7888 3.9977 1.8013 3.2945 2.7584
H7 2.4509 1.1019 2.9813 1.7888 3.9977 1.8013 2.7584 3.2945
H8 2.4509 2.9813 1.1019 3.9977 1.7888 3.2945 2.7584 1.8013
H9 2.4509 2.9813 1.1019 3.9977 1.7888 2.7584 3.2945 1.8013
Maximum atom distance is 4.6339Å between atoms H4 and H5.
picture of Dimethyl sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 S1 C3 99.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.012 S1 C2 H6 111.372
S1 C2 H7 111.372 S1 C3 H5 107.012
S1 C3 H8 111.372 S1 C3 H9 111.372
H4 C2 H6 108.663 H4 C2 H7 108.663
H5 C3 H8 108.663 H5 C3 H9 108.663
H6 C2 H7 109.652 H8 C3 H9 109.652

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