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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

mPW1PW91/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 -1.2851 0.0000 0.9168   0.9168 -1.2851 0.0000
O3 1.2851 0.0000 0.9168   0.9168 1.2851 0.0000
C4 0.0000 1.4123 -0.9197   -0.9197 0.0000 1.4123
C5 0.0000 -1.4123 -0.9197   -0.9197 0.0000 -1.4123
H6 0.0000 2.2900 -0.2618   -0.2618 0.0000 2.2900
H7 0.0000 -2.2900 -0.2618   -0.2618 0.0000 -2.2900
H8 0.9094 1.3973 -1.5311   -1.5311 0.9094 1.3973
H9 -0.9094 1.3973 -1.5311   -1.5311 -0.9094 1.3973
H10 -0.9094 -1.3973 -1.5311   -1.5311 -0.9094 -1.3973
H11 0.9094 -1.3973 -1.5311   -1.5311 0.9094 -1.3973
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4772 1.4772 1.7951 1.7951 2.3338 2.3338 2.3950 2.3950 2.3950 2.3950
O2 1.4772 2.5702 2.6493 2.6493 2.8783 2.8783 3.5722 2.8436 2.8436 3.5722
O3 1.4772 2.5702 2.6493 2.6493 2.8783 2.8783 2.8436 3.5722 3.5722 2.8436
C4 1.7951 2.6493 2.6493 2.8246 1.0969 3.7603 1.0959 1.0959 3.0157 3.0157
C5 1.7951 2.6493 2.6493 2.8246 3.7603 1.0969 3.0157 3.0157 1.0959 1.0959
H6 2.3338 2.8783 2.8783 1.0969 3.7603 4.5800 1.7986 1.7986 4.0042 4.0042
H7 2.3338 2.8783 2.8783 3.7603 1.0969 4.5800 4.0042 4.0042 1.7986 1.7986
H8 2.3950 3.5722 2.8436 1.0959 3.0157 1.7986 4.0042 1.8188 3.3343 2.7945
H9 2.3950 2.8436 3.5722 1.0959 3.0157 1.7986 4.0042 1.8188 2.7945 3.3343
H10 2.3950 2.8436 3.5722 3.0157 1.0959 4.0042 1.7986 3.3343 2.7945 1.8188
H11 2.3950 3.5722 2.8436 3.0157 1.0959 4.0042 1.7986 2.7945 3.3343 1.8188
Maximum atom distance is 4.5800Å 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 120.912 O2 S1 C4 107.721
O2 S1 C5 107.721 O3 S1 C4 107.721
O3 S1 C5 107.721 C4 S1 C5 103.762
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.027 S1 C4 H8 109.488
S1 C4 H9 109.488 S1 C5 H7 105.027
S1 C5 H10 109.488 S1 C5 H11 109.488
H6 C4 H8 110.217 H6 C4 H9 110.217
H7 C5 H10 110.217 H7 C5 H11 110.217
H8 C4 H9 112.155 H10 C5 H11 112.155

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