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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1928   0.1928 0.0000 0.0000
O2 -1.2745 0.0000 0.9166   0.9166 -1.2745 0.0000
O3 1.2745 0.0000 0.9166   0.9166 1.2745 0.0000
C4 0.0000 1.4130 -0.9205   -0.9205 0.0000 1.4130
C5 0.0000 -1.4130 -0.9205   -0.9205 0.0000 -1.4130
H6 0.0000 2.2993 -0.2809   -0.2809 0.0000 2.2993
H7 0.0000 -2.2993 -0.2809   -0.2809 0.0000 -2.2993
H8 0.9023 1.3994 -1.5357   -1.5357 0.9023 1.3994
H9 -0.9023 1.3994 -1.5357   -1.5357 -0.9023 1.3994
H10 -0.9023 -1.3994 -1.5357   -1.5357 -0.9023 -1.3994
H11 0.9023 -1.3994 -1.5357   -1.5357 0.9023 -1.3994
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4657 1.4657 1.7989 1.7989 2.3476 2.3476 2.4000 2.4000 2.4000 2.4000
O2 1.4657 2.5489 2.6450 2.6450 2.8888 2.8888 3.5652 2.8479 2.8479 3.5652
O3 1.4657 2.5489 2.6450 2.6450 2.8888 2.8888 2.8479 3.5652 3.5652 2.8479
C4 1.7989 2.6450 2.6450 2.8261 1.0929 3.7670 1.0922 1.0922 3.0170 3.0170
C5 1.7989 2.6450 2.6450 2.8261 3.7670 1.0929 3.0170 3.0170 1.0922 1.0922
H6 2.3476 2.8888 2.8888 1.0929 3.7670 4.5985 1.7884 1.7884 4.0086 4.0086
H7 2.3476 2.8888 2.8888 3.7670 1.0929 4.5985 4.0086 4.0086 1.7884 1.7884
H8 2.4000 3.5652 2.8479 1.0922 3.0170 1.7884 4.0086 1.8046 3.3301 2.7988
H9 2.4000 2.8479 3.5652 1.0922 3.0170 1.7884 4.0086 1.8046 2.7988 3.3301
H10 2.4000 2.8479 3.5652 3.0170 1.0922 4.0086 1.7884 3.3301 2.7988 1.8046
H11 2.4000 3.5652 2.8479 3.0170 1.0922 4.0086 1.7884 2.7988 3.3301 1.8046
Maximum atom distance is 4.5985Å 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 120.808 O2 S1 C4 107.797
O2 S1 C5 107.797 O3 S1 C4 107.797
O3 S1 C5 107.797 C4 S1 C5 103.534
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.949 S1 C4 H8 109.801
S1 C4 H9 109.801 S1 C5 H7 105.949
S1 C5 H10 109.801 S1 C5 H11 109.801
H6 C4 H8 109.863 H6 C4 H9 109.863
H7 C5 H10 109.863 H7 C5 H11 109.863
H8 C4 H9 111.417 H10 C5 H11 111.417

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