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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

B2PLYP/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 0.1926   0.1926 0.0000 0.0000
O2 -1.2792 0.0000 0.9170   0.9170 -1.2792 0.0000
O3 1.2792 0.0000 0.9170   0.9170 1.2792 0.0000
C4 0.0000 1.4126 -0.9205   -0.9205 0.0000 1.4126
C5 0.0000 -1.4126 -0.9205   -0.9205 0.0000 -1.4126
H6 0.0000 2.2984 -0.2840   -0.2840 0.0000 2.2984
H7 0.0000 -2.2984 -0.2840   -0.2840 0.0000 -2.2984
H8 0.9006 1.3959 -1.5347   -1.5347 0.9006 1.3959
H9 -0.9006 1.3959 -1.5347   -1.5347 -0.9006 1.3959
H10 -0.9006 -1.3959 -1.5347   -1.5347 -0.9006 -1.3959
H11 0.9006 -1.3959 -1.5347   -1.5347 0.9006 -1.3959
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4701 1.4701 1.7984 1.7984 2.3472 2.3472 2.3964 2.3964 2.3964 2.3964
O2 1.4701 2.5585 2.6473 2.6473 2.8916 2.8916 3.5652 2.8465 2.8465 3.5652
O3 1.4701 2.5585 2.6473 2.6473 2.8916 2.8916 2.8465 3.5652 3.5652 2.8465
C4 1.7984 2.6473 2.6473 2.8251 1.0908 3.7651 1.0902 1.0902 3.0126 3.0126
C5 1.7984 2.6473 2.6473 2.8251 3.7651 1.0908 3.0126 3.0126 1.0902 1.0902
H6 2.3472 2.8916 2.8916 1.0908 3.7651 4.5967 1.7860 1.7860 4.0028 4.0028
H7 2.3472 2.8916 2.8916 3.7651 1.0908 4.5967 4.0028 4.0028 1.7860 1.7860
H8 2.3964 3.5652 2.8465 1.0902 3.0126 1.7860 4.0028 1.8013 3.3224 2.7917
H9 2.3964 2.8465 3.5652 1.0902 3.0126 1.7860 4.0028 1.8013 2.7917 3.3224
H10 2.3964 2.8465 3.5652 3.0126 1.0902 4.0028 1.7860 3.3224 2.7917 1.8013
H11 2.3964 3.5652 2.8465 3.0126 1.0902 4.0028 1.7860 2.7917 3.3224 1.8013
Maximum atom distance is 4.5967Å 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 120.954 O2 S1 C4 107.757
O2 S1 C5 107.757 O3 S1 C4 107.757
O3 S1 C5 107.757 C4 S1 C5 103.525
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 106.061 S1 C4 H8 109.671
S1 C4 H9 109.671 S1 C5 H7 106.061
S1 C5 H10 109.671 S1 C5 H11 109.671
H6 C4 H8 109.948 H6 C4 H9 109.948
H7 C5 H10 109.948 H7 C5 H11 109.948
H8 C4 H9 111.401 H10 C5 H11 111.401

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