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Geometry for C2H6O2S (Dimethyl sulfone) 1A1 C2V

1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N

B3PW91/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1881   0.1881 0.0000 0.0000
O2 -1.2593 0.0000 0.9126   0.9126 -1.2593 0.0000
O3 1.2593 0.0000 0.9126   0.9126 1.2593 0.0000
C4 0.0000 1.4089 -0.9151   -0.9151 0.0000 1.4089
C5 0.0000 -1.4089 -0.9151   -0.9151 0.0000 -1.4089
H6 0.0000 2.2835 -0.2663   -0.2663 0.0000 2.2835
H7 0.0000 -2.2835 -0.2663   -0.2663 0.0000 -2.2835
H8 0.9013 1.3926 -1.5242   -1.5242 0.9013 1.3926
H9 -0.9013 1.3926 -1.5242   -1.5242 -0.9013 1.3926
H10 -0.9013 -1.3926 -1.5242   -1.5242 -0.9013 -1.3926
H11 0.9013 -1.3926 -1.5242   -1.5242 0.9013 -1.3926
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4529 1.4529 1.7895 1.7895 2.3283 2.3283 2.3841 2.3841 2.3841 2.3841
O2 1.4529 2.5187 2.6290 2.6290 2.8618 2.8618 3.5420 2.8294 2.8294 3.5420
O3 1.4529 2.5187 2.6290 2.6290 2.8618 2.8618 2.8294 3.5420 3.5420 2.8294
C4 1.7895 2.6290 2.6290 2.8179 1.0890 3.7490 1.0879 1.0879 3.0053 3.0053
C5 1.7895 2.6290 2.6290 2.8179 3.7490 1.0890 3.0053 3.0053 1.0879 1.0879
H6 2.3283 2.8618 2.8618 1.0890 3.7490 4.5670 1.7856 1.7856 3.9886 3.9886
H7 2.3283 2.8618 2.8618 3.7490 1.0890 4.5670 3.9886 3.9886 1.7856 1.7856
H8 2.3841 3.5420 2.8294 1.0879 3.0053 1.7856 3.9886 1.8027 3.3177 2.7853
H9 2.3841 2.8294 3.5420 1.0879 3.0053 1.7856 3.9886 1.8027 2.7853 3.3177
H10 2.3841 2.8294 3.5420 3.0053 1.0879 3.9886 1.7856 3.3177 2.7853 1.8027
H11 2.3841 3.5420 2.8294 3.0053 1.0879 3.9886 1.7856 2.7853 3.3177 1.8027
Maximum atom distance is 4.5670Å between atoms H6 and H7.
picture of Dimethyl sulfone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 O3 120.177 O2 S1 C4 107.905
O2 S1 C5 107.905 O3 S1 C4 107.905
O3 S1 C5 107.905 C4 S1 C5 103.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.366 S1 C4 H8 109.471
S1 C4 H9 109.471 S1 C5 H7 105.366
S1 C5 H10 109.471 S1 C5 H11 109.471
H6 C4 H8 110.217 H6 C4 H9 110.217
H7 C5 H10 110.217 H7 C5 H11 110.217
H8 C4 H9 111.888 H10 C5 H11 111.888

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