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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

QCISD/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 0.1930   0.1930 0.0000 0.0000
O2 -1.2514 0.0000 0.9075   0.9075 -1.2514 0.0000
O3 1.2514 0.0000 0.9075   0.9075 1.2514 0.0000
C4 0.0000 1.3934 -0.9126   -0.9126 0.0000 1.3934
C5 0.0000 -1.3934 -0.9126   -0.9126 0.0000 -1.3934
H6 0.0000 2.2803 -0.2778   -0.2778 0.0000 2.2803
H7 0.0000 -2.2803 -0.2778   -0.2778 0.0000 -2.2803
H8 0.9008 1.3735 -1.5254   -1.5254 0.9008 1.3735
H9 -0.9008 1.3735 -1.5254   -1.5254 -0.9008 1.3735
H10 -0.9008 -1.3735 -1.5254   -1.5254 -0.9008 -1.3735
H11 0.9008 -1.3735 -1.5254   -1.5254 0.9008 -1.3735
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4411 1.4411 1.7787 1.7787 2.3283 2.3283 2.3771 2.3771 2.3771 2.3771
O2 1.4411 2.5029 2.6116 2.6116 2.8584 2.8584 3.5267 2.8158 2.8158 3.5267
O3 1.4411 2.5029 2.6116 2.6116 2.8584 2.8584 2.8158 3.5267 3.5267 2.8158
C4 1.7787 2.6116 2.6116 2.7867 1.0907 3.7281 1.0897 1.0897 2.9736 2.9736
C5 1.7787 2.6116 2.6116 2.7867 3.7281 1.0907 2.9736 2.9736 1.0897 1.0897
H6 2.3283 2.8584 2.8584 1.0907 3.7281 4.5605 1.7861 1.7861 3.9645 3.9645
H7 2.3283 2.8584 2.8584 3.7281 1.0907 4.5605 3.9645 3.9645 1.7861 1.7861
H8 2.3771 3.5267 2.8158 1.0897 2.9736 1.7861 3.9645 1.8016 3.2850 2.7469
H9 2.3771 2.8158 3.5267 1.0897 2.9736 1.7861 3.9645 1.8016 2.7469 3.2850
H10 2.3771 2.8158 3.5267 2.9736 1.0897 3.9645 1.7861 3.2850 2.7469 1.8016
H11 2.3771 3.5267 2.8158 2.9736 1.0897 3.9645 1.7861 2.7469 3.2850 1.8016
Maximum atom distance is 4.5605Å 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 120.547 O2 S1 C4 107.951
O2 S1 C5 107.951 O3 S1 C4 107.951
O3 S1 C5 107.951 C4 S1 C5 103.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.976 S1 C4 H8 109.588
S1 C4 H9 109.588 S1 C5 H7 105.976
S1 C5 H10 109.588 S1 C5 H11 109.588
H6 C4 H8 110.010 H6 C4 H9 110.010
H7 C5 H10 110.010 H7 C5 H11 110.010
H8 C4 H9 111.516 H10 C5 H11 111.516

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