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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

QCISD/aug-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 0.1871   0.1871 0.0000 0.0000
O2 -1.2581 0.0000 0.9128   0.9128 -1.2581 0.0000
O3 1.2581 0.0000 0.9128   0.9128 1.2581 0.0000
C4 0.0000 1.4004 -0.9139   -0.9139 0.0000 1.4004
C5 0.0000 -1.4004 -0.9139   -0.9139 0.0000 -1.4004
H6 0.0000 2.2791 -0.2715   -0.2715 0.0000 2.2791
H7 0.0000 -2.2791 -0.2715   -0.2715 0.0000 -2.2791
H8 0.9013 1.3740 -1.5223   -1.5223 0.9013 1.3740
H9 -0.9013 1.3740 -1.5223   -1.5223 -0.9013 1.3740
H10 -0.9013 -1.3740 -1.5223   -1.5223 -0.9013 -1.3740
H11 0.9013 -1.3740 -1.5223   -1.5223 0.9013 -1.3740
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4524 1.4524 1.7814 1.7814 2.3247 2.3247 2.3711 2.3711 2.3711 2.3711
O2 1.4524 2.5161 2.6231 2.6231 2.8600 2.8600 3.5328 2.8187 2.8187 3.5328
O3 1.4524 2.5161 2.6231 2.6231 2.8600 2.8600 2.8187 3.5328 3.5328 2.8187
C4 1.7814 2.6231 2.6231 2.8007 1.0885 3.7351 1.0877 1.0877 2.9799 2.9799
C5 1.7814 2.6231 2.6231 2.8007 3.7351 1.0885 2.9799 2.9799 1.0877 1.0877
H6 2.3247 2.8600 2.8600 1.0885 3.7351 4.5581 1.7877 1.7877 3.9651 3.9651
H7 2.3247 2.8600 2.8600 3.7351 1.0885 4.5581 3.9651 3.9651 1.7877 1.7877
H8 2.3711 3.5328 2.8187 1.0877 2.9799 1.7877 3.9651 1.8026 3.2865 2.7480
H9 2.3711 2.8187 3.5328 1.0877 2.9799 1.7877 3.9651 1.8026 2.7480 3.2865
H10 2.3711 2.8187 3.5328 2.9799 1.0877 3.9651 1.7877 3.2865 2.7480 1.8026
H11 2.3711 3.5328 2.8187 2.9799 1.0877 3.9651 1.7877 2.7480 3.2865 1.8026
Maximum atom distance is 4.5581Å 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 120.041 O2 S1 C4 107.990
O2 S1 C5 107.990 O3 S1 C4 107.990
O3 S1 C5 107.990 C4 S1 C5 103.648
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.652 S1 C4 H8 109.065
S1 C4 H9 109.065 S1 C5 H7 105.652
S1 C5 H10 109.065 S1 C5 H11 109.065
H6 C4 H8 110.465 H6 C4 H9 110.465
H7 C5 H10 110.465 H7 C5 H11 110.465
H8 C4 H9 111.917 H10 C5 H11 111.917

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