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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

B97D3/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.2000   0.0000 0.2000 0.0000
O2 -1.2883 0.0000 0.9260   0.0000 0.9260 -1.2883
O3 1.2883 0.0000 0.9260   0.0000 0.9260 1.2883
C4 0.0000 1.4215 -0.9351   1.4215 -0.9351 0.0000
C5 0.0000 -1.4215 -0.9351   -1.4215 -0.9351 0.0000
H6 0.0000 2.3117 -0.2983   2.3117 -0.2983 0.0000
H7 0.0000 -2.3117 -0.2983   -2.3117 -0.2983 0.0000
H8 0.9053 1.3944 -1.5494   1.3944 -1.5494 0.9053
H9 -0.9053 1.3944 -1.5494   1.3944 -1.5494 -0.9053
H10 -0.9053 -1.3944 -1.5494   -1.3944 -1.5494 -0.9053
H11 0.9053 -1.3944 -1.5494   -1.3944 -1.5494 0.9053
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4788 1.4788 1.8191 1.8191 2.3648 2.3648 2.4133 2.4133 2.4133 2.4133
O2 1.4788 2.5765 2.6728 2.6728 2.9159 2.9159 3.5894 2.8668 2.8668 3.5894
O3 1.4788 2.5765 2.6728 2.6728 2.9159 2.9159 2.8668 3.5894 3.5894 2.8668
C4 1.8191 2.6728 2.6728 2.8431 1.0945 3.7872 1.0944 1.0944 3.0210 3.0210
C5 1.8191 2.6728 2.6728 2.8431 3.7872 1.0945 3.0210 3.0210 1.0944 1.0944
H6 2.3648 2.9159 2.9159 1.0945 3.7872 4.6235 1.7962 1.7962 4.0150 4.0150
H7 2.3648 2.9159 2.9159 3.7872 1.0945 4.6235 4.0150 4.0150 1.7962 1.7962
H8 2.4133 3.5894 2.8668 1.0944 3.0210 1.7962 4.0150 1.8106 3.3250 2.7887
H9 2.4133 2.8668 3.5894 1.0944 3.0210 1.7962 4.0150 1.8106 2.7887 3.3250
H10 2.4133 2.8668 3.5894 3.0210 1.0944 4.0150 1.7962 3.3250 2.7887 1.8106
H11 2.4133 3.5894 2.8668 3.0210 1.0944 4.0150 1.7962 2.7887 3.3250 1.8106
Maximum atom distance is 4.6235Å 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 121.192 O2 S1 C4 107.839
O2 S1 C5 107.839 O3 S1 C4 107.839
O3 S1 C5 107.839 C4 S1 C5 102.787
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.817 S1 C4 H8 109.321
S1 C4 H9 109.321 S1 C5 H7 105.817
S1 C5 H10 109.321 S1 C5 H11 109.321
H6 C4 H8 110.290 H6 C4 H9 110.290
H7 C5 H10 110.290 H7 C5 H11 110.290
H8 C4 H9 111.627 H10 C5 H11 111.627

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