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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

PBE1PBE/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1884   0.1884 0.0000 0.0000
O2 -1.2852 0.0000 0.9166   0.9166 -1.2852 0.0000
O3 1.2852 0.0000 0.9166   0.9166 1.2852 0.0000
C4 0.0000 1.4104 -0.9193   -0.9193 0.0000 1.4104
C5 0.0000 -1.4104 -0.9193   -0.9193 0.0000 -1.4104
H6 0.0000 2.2892 -0.2609   -0.2609 0.0000 2.2892
H7 0.0000 -2.2892 -0.2609   -0.2609 0.0000 -2.2892
H8 0.9105 1.3952 -1.5314   -1.5314 0.9105 1.3952
H9 -0.9105 1.3952 -1.5314   -1.5314 -0.9105 1.3952
H10 -0.9105 -1.3952 -1.5314   -1.5314 -0.9105 -1.3952
H11 0.9105 -1.3952 -1.5314   -1.5314 0.9105 -1.3952
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4771 1.4771 1.7934 1.7934 2.3328 2.3328 2.3944 2.3944 2.3944 2.3944
O2 1.4771 2.5703 2.6479 2.6479 2.8772 2.8772 3.5721 2.8424 2.8424 3.5721
O3 1.4771 2.5703 2.6479 2.6479 2.8772 2.8772 2.8424 3.5721 3.5721 2.8424
C4 1.7934 2.6479 2.6479 2.8207 1.0981 3.7577 1.0972 1.0972 3.0124 3.0124
C5 1.7934 2.6479 2.6479 2.8207 3.7577 1.0981 3.0124 3.0124 1.0972 1.0972
H6 2.3328 2.8772 2.8772 1.0981 3.7577 4.5783 1.8006 1.8006 4.0022 4.0022
H7 2.3328 2.8772 2.8772 3.7577 1.0981 4.5783 4.0022 4.0022 1.8006 1.8006
H8 2.3944 3.5721 2.8424 1.0972 3.0124 1.8006 4.0022 1.8210 3.3320 2.7904
H9 2.3944 2.8424 3.5721 1.0972 3.0124 1.8006 4.0022 1.8210 2.7904 3.3320
H10 2.3944 2.8424 3.5721 3.0124 1.0972 4.0022 1.8006 3.3320 2.7904 1.8210
H11 2.3944 3.5721 2.8424 3.0124 1.0972 4.0022 1.8006 2.7904 3.3320 1.8210
Maximum atom distance is 4.5783Å 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 120.928 O2 S1 C4 107.728
O2 S1 C5 107.728 O3 S1 C4 107.728
O3 S1 C5 107.728 C4 S1 C5 103.707
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.009 S1 C4 H8 109.492
S1 C4 H9 109.492 S1 C5 H7 105.009
S1 C5 H10 109.492 S1 C5 H11 109.492
H6 C4 H8 110.216 H6 C4 H9 110.216
H7 C5 H10 110.216 H7 C5 H11 110.216
H8 C4 H9 112.166 H10 C5 H11 112.166

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