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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

mPW1PW91/6-31+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 0.1880   0.1880 0.0000 0.0000
O2 -1.2716 0.0000 0.9141   0.9141 -1.2716 0.0000
O3 1.2716 0.0000 0.9141   0.9141 1.2716 0.0000
C4 0.0000 1.4100 -0.9153   -0.9153 0.0000 1.4100
C5 0.0000 -1.4100 -0.9153   -0.9153 0.0000 -1.4100
H6 0.0000 2.2906 -0.2719   -0.2719 0.0000 2.2906
H7 0.0000 -2.2906 -0.2719   -0.2719 0.0000 -2.2906
H8 0.9021 1.3942 -1.5265   -1.5265 0.9021 1.3942
H9 -0.9021 1.3942 -1.5265   -1.5265 -0.9021 1.3942
H10 -0.9021 -1.3942 -1.5265   -1.5265 -0.9021 -1.3942
H11 0.9021 -1.3942 -1.5265   -1.5265 0.9021 -1.3942
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4643 1.4643 1.7904 1.7904 2.3363 2.3363 2.3869 2.3869 2.3869 2.3869
O2 1.4643 2.5431 2.6366 2.6366 2.8758 2.8758 3.5532 2.8349 2.8349 3.5532
O3 1.4643 2.5431 2.6366 2.6366 2.8758 2.8758 2.8349 3.5532 3.5532 2.8349
C4 1.7904 2.6366 2.6366 2.8200 1.0906 3.7561 1.0898 1.0898 3.0084 3.0084
C5 1.7904 2.6366 2.6366 2.8200 3.7561 1.0906 3.0084 3.0084 1.0898 1.0898
H6 2.3363 2.8758 2.8758 1.0906 3.7561 4.5811 1.7865 1.7865 3.9956 3.9956
H7 2.3363 2.8758 2.8758 3.7561 1.0906 4.5811 3.9956 3.9956 1.7865 1.7865
H8 2.3869 3.5532 2.8349 1.0898 3.0084 1.7865 3.9956 1.8042 3.3211 2.7883
H9 2.3869 2.8349 3.5532 1.0898 3.0084 1.7865 3.9956 1.8042 2.7883 3.3211
H10 2.3869 2.8349 3.5532 3.0084 1.0898 3.9956 1.7865 3.3211 2.7883 1.8042
H11 2.3869 3.5532 2.8349 3.0084 1.0898 3.9956 1.7865 2.7883 3.3211 1.8042
Maximum atom distance is 4.5811Å 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 120.544 O2 S1 C4 107.794
O2 S1 C5 107.794 O3 S1 C4 107.794
O3 S1 C5 107.794 C4 S1 C5 103.914
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.800 S1 C4 H8 109.521
S1 C4 H9 109.521 S1 C5 H7 105.800
S1 C5 H10 109.521 S1 C5 H11 109.521
H6 C4 H8 110.038 H6 C4 H9 110.038
H7 C5 H10 110.038 H7 C5 H11 110.038
H8 C4 H9 111.745 H10 C5 H11 111.745

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