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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

B3PW91/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6554   0.0000 0.6554 0.0000
C2 0.0000 1.3825 -0.5089   1.3825 -0.5089 0.0000
C3 0.0000 -1.3825 -0.5089   -1.3825 -0.5089 0.0000
H4 0.0000 2.2991 0.0852   2.2991 0.0852 0.0000
H5 0.0000 -2.2991 0.0852   -2.2991 0.0852 0.0000
H6 0.8946 1.3707 -1.1378   1.3707 -1.1378 0.8946
H7 -0.8946 1.3707 -1.1378   1.3707 -1.1378 -0.8946
H8 -0.8946 -1.3707 -1.1378   -1.3707 -1.1378 -0.8946
H9 0.8946 -1.3707 -1.1378   -1.3707 -1.1378 0.8946
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8074 1.8074 2.3687 2.3687 2.4279 2.4279 2.4279 2.4279
C2 1.8074 2.7649 1.0923 3.7292 1.0936 1.0936 2.9623 2.9623
C3 1.8074 2.7649 3.7292 1.0923 2.9623 2.9623 1.0936 1.0936
H4 2.3687 1.0923 3.7292 4.5982 1.7770 1.7770 3.9703 3.9703
H5 2.3687 3.7292 1.0923 4.5982 3.9703 3.9703 1.7770 1.7770
H6 2.4279 1.0936 2.9623 1.7770 3.9703 1.7891 3.2735 2.7413
H7 2.4279 1.0936 2.9623 1.7770 3.9703 1.7891 2.7413 3.2735
H8 2.4279 2.9623 1.0936 3.9703 1.7770 3.2735 2.7413 1.7891
H9 2.4279 2.9623 1.0936 3.9703 1.7770 2.7413 3.2735 1.7891
Maximum atom distance is 4.5982Å 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 99.793
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 106.949 S1 C2 H6 111.236
S1 C2 H7 111.236 S1 C3 H5 106.949
S1 C3 H8 111.236 S1 C3 H9 111.236
H4 C2 H6 108.773 H4 C2 H7 108.773
H5 C3 H8 108.773 H5 C3 H9 108.773
H6 C2 H7 109.773 H8 C3 H9 109.773

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