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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/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1891   0.1891 0.0000 0.0000
O2 -1.2817 0.0000 0.9178   0.9178 -1.2817 0.0000
O3 1.2817 0.0000 0.9178   0.9178 1.2817 0.0000
C4 0.0000 1.4157 -0.9196   -0.9196 0.0000 1.4157
C5 0.0000 -1.4157 -0.9196   -0.9196 0.0000 -1.4157
H6 0.0000 2.2957 -0.2776   -0.2776 0.0000 2.2957
H7 0.0000 -2.2957 -0.2776   -0.2776 0.0000 -2.2957
H8 0.9013 1.3956 -1.5300   -1.5300 0.9013 1.3956
H9 -0.9013 1.3956 -1.5300   -1.5300 -0.9013 1.3956
H10 -0.9013 -1.3956 -1.5300   -1.5300 -0.9013 -1.3956
H11 0.9013 -1.3956 -1.5300   -1.5300 0.9013 -1.3956
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4743 1.4743 1.7982 1.7982 2.3427 2.3427 2.3907 2.3907 2.3907 2.3907
O2 1.4743 2.5633 2.6501 2.6501 2.8882 2.8882 3.5643 2.8432 2.8432 3.5643
O3 1.4743 2.5633 2.6501 2.6501 2.8882 2.8882 2.8432 3.5643 3.5643 2.8432
C4 1.7982 2.6501 2.6501 2.8314 1.0893 3.7665 1.0888 1.0888 3.0147 3.0147
C5 1.7982 2.6501 2.6501 2.8314 3.7665 1.0893 3.0147 3.0147 1.0888 1.0888
H6 2.3427 2.8882 2.8882 1.0893 3.7665 4.5914 1.7864 1.7864 4.0008 4.0008
H7 2.3427 2.8882 2.8882 3.7665 1.0893 4.5914 4.0008 4.0008 1.7864 1.7864
H8 2.3907 3.5643 2.8432 1.0888 3.0147 1.7864 4.0008 1.8027 3.3227 2.7911
H9 2.3907 2.8432 3.5643 1.0888 3.0147 1.7864 4.0008 1.8027 2.7911 3.3227
H10 2.3907 2.8432 3.5643 3.0147 1.0888 4.0008 1.7864 3.3227 2.7911 1.8027
H11 2.3907 3.5643 2.8432 3.0147 1.0888 4.0008 1.7864 2.7911 3.3227 1.8027
Maximum atom distance is 4.5914Å 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 120.760 O2 S1 C4 107.742
O2 S1 C5 107.742 O3 S1 C4 107.742
O3 S1 C5 107.742 C4 S1 C5 103.867
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.822 S1 C4 H8 109.335
S1 C4 H9 109.335 S1 C5 H7 105.822
S1 C5 H10 109.335 S1 C5 H11 109.335
H6 C4 H8 110.204 H6 C4 H9 110.204
H7 C5 H10 110.204 H7 C5 H11 110.204
H8 C4 H9 111.761 H10 C5 H11 111.761

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