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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

B3PW91/6-311+G(3df,2p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1873   0.0000 0.0000 0.1873
O2 -1.2474 0.0000 0.9054   0.0000 -1.2474 0.9054
O3 1.2474 0.0000 0.9054   0.0000 1.2474 0.9054
C4 0.0000 1.4005 -0.9075   1.4005 0.0000 -0.9075
C5 0.0000 -1.4005 -0.9075   -1.4005 0.0000 -0.9075
H6 0.0000 2.2768 -0.2611   2.2768 0.0000 -0.2611
H7 0.0000 -2.2768 -0.2611   -2.2768 0.0000 -0.2611
H8 0.9004 1.3870 -1.5178   1.3870 0.9004 -1.5178
H9 -0.9004 1.3870 -1.5178   1.3870 -0.9004 -1.5178
H10 -0.9004 -1.3870 -1.5178   -1.3870 -0.9004 -1.5178
H11 0.9004 -1.3870 -1.5178   -1.3870 0.9004 -1.5178
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4393 1.4393 1.7777 1.7777 2.3206 2.3206 2.3753 2.3753 2.3753 2.3753
O2 1.4393 2.4947 2.6084 2.6084 2.8461 2.8461 3.5226 2.8135 2.8135 3.5226
O3 1.4393 2.4947 2.6084 2.6084 2.8461 2.8461 2.8135 3.5226 3.5226 2.8135
C4 1.7777 2.6084 2.6084 2.8011 1.0889 3.7338 1.0879 1.0879 2.9922 2.9922
C5 1.7777 2.6084 2.6084 2.8011 3.7338 1.0889 2.9922 2.9922 1.0879 1.0879
H6 2.3206 2.8461 2.8461 1.0889 3.7338 4.5537 1.7839 1.7839 3.9767 3.9767
H7 2.3206 2.8461 2.8461 3.7338 1.0889 4.5537 3.9767 3.9767 1.7839 1.7839
H8 2.3753 3.5226 2.8135 1.0879 2.9922 1.7839 3.9767 1.8009 3.3072 2.7739
H9 2.3753 2.8135 3.5226 1.0879 2.9922 1.7839 3.9767 1.8009 2.7739 3.3072
H10 2.3753 2.8135 3.5226 2.9922 1.0879 3.9767 1.7839 3.3072 2.7739 1.8009
H11 2.3753 3.5226 2.8135 2.9922 1.0879 3.9767 1.7839 2.7739 3.3072 1.8009
Maximum atom distance is 4.5537Å 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 120.145 O2 S1 C4 107.894
O2 S1 C5 107.894 O3 S1 C4 107.894
O3 S1 C5 107.894 C4 S1 C5 103.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.571 S1 C4 H8 109.615
S1 C4 H9 109.615 S1 C5 H7 105.571
S1 C5 H10 109.615 S1 C5 H11 109.615
H6 C4 H8 110.066 H6 C4 H9 110.066
H7 C5 H10 110.066 H7 C5 H11 110.066
H8 C4 H9 111.723 H10 C5 H11 111.723

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