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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

mPW1PW91/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1913   0.1913 0.0000 0.0000
O2 -1.2498 0.0000 0.9065   0.9065 -1.2498 0.0000
O3 1.2498 0.0000 0.9065   0.9065 1.2498 0.0000
C4 0.0000 1.3984 -0.9110   -0.9110 0.0000 1.3984
C5 0.0000 -1.3984 -0.9110   -0.9110 0.0000 -1.3984
H6 0.0000 2.2802 -0.2687   -0.2687 0.0000 2.2802
H7 0.0000 -2.2802 -0.2687   -0.2687 0.0000 -2.2802
H8 0.9012 1.3834 -1.5238   -1.5238 0.9012 1.3834
H9 -0.9012 1.3834 -1.5238   -1.5238 -0.9012 1.3834
H10 -0.9012 -1.3834 -1.5238   -1.5238 -0.9012 -1.3834
H11 0.9012 -1.3834 -1.5238   -1.5238 0.9012 -1.3834
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4399 1.4399 1.7806 1.7806 2.3261 2.3261 2.3806 2.3806 2.3806 2.3806
O2 1.4399 2.4995 2.6117 2.6117 2.8535 2.8535 3.5280 2.8181 2.8181 3.5280
O3 1.4399 2.4995 2.6117 2.6117 2.8535 2.8535 2.8181 3.5280 3.5280 2.8181
C4 1.7806 2.6117 2.6117 2.7968 1.0909 3.7343 1.0899 1.0899 2.9877 2.9877
C5 1.7806 2.6117 2.6117 2.7968 3.7343 1.0909 2.9877 2.9877 1.0899 1.0899
H6 2.3261 2.8535 2.8535 1.0909 3.7343 4.5604 1.7865 1.7865 3.9761 3.9761
H7 2.3261 2.8535 2.8535 3.7343 1.0909 4.5604 3.9761 3.9761 1.7865 1.7865
H8 2.3806 3.5280 2.8181 1.0899 2.9877 1.7865 3.9761 1.8023 3.3020 2.7668
H9 2.3806 2.8181 3.5280 1.0899 2.9877 1.7865 3.9761 1.8023 2.7668 3.3020
H10 2.3806 2.8181 3.5280 2.9877 1.0899 3.9761 1.7865 3.3020 2.7668 1.8023
H11 2.3806 3.5280 2.8181 2.9877 1.0899 3.9761 1.7865 2.7668 3.3020 1.8023
Maximum atom distance is 4.5604Å 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 120.441 O2 S1 C4 107.907
O2 S1 C5 107.907 O3 S1 C4 107.907
O3 S1 C5 107.907 C4 S1 C5 103.505
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.681 S1 C4 H8 109.709
S1 C4 H9 109.709 S1 C5 H7 105.681
S1 C5 H10 109.709 S1 C5 H11 109.709
H6 C4 H8 110.010 H6 C4 H9 110.010
H7 C5 H10 110.010 H7 C5 H11 110.010
H8 C4 H9 111.552 H10 C5 H11 111.552

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