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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

B3LYPultrafine/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1900   0.0000 0.1900 0.0000
O2 -1.2513 0.0000 0.9090   0.0000 0.9090 -1.2513
O3 1.2513 0.0000 0.9090   0.0000 0.9090 1.2513
C4 0.0000 1.4086 -0.9128   1.4086 -0.9128 0.0000
C5 0.0000 -1.4086 -0.9128   -1.4086 -0.9128 0.0000
H6 0.0000 2.2856 -0.2683   2.2856 -0.2683 0.0000
H7 0.0000 -2.2856 -0.2683   -2.2856 -0.2683 0.0000
H8 0.8994 1.3946 -1.5236   1.3946 -1.5236 0.8994
H9 -0.8994 1.3946 -1.5236   1.3946 -1.5236 -0.8994
H10 -0.8994 -1.3946 -1.5236   -1.3946 -1.5236 -0.8994
H11 0.8994 -1.3946 -1.5236   -1.3946 -1.5236 0.8994
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4432 1.4432 1.7889 1.7889 2.3311 2.3311 2.3854 2.3854 2.3854 2.3854
O2 1.4432 2.5026 2.6209 2.6209 2.8594 2.8594 3.5339 2.8261 2.8261 3.5339
O3 1.4432 2.5026 2.6209 2.6209 2.8594 2.8594 2.8261 3.5339 3.5339 2.8261
C4 1.7889 2.6209 2.6209 2.8172 1.0884 3.7500 1.0873 1.0873 3.0066 3.0066
C5 1.7889 2.6209 2.6209 2.8172 3.7500 1.0884 3.0066 3.0066 1.0873 1.0873
H6 2.3311 2.8594 2.8594 1.0884 3.7500 4.5713 1.7829 1.7829 3.9911 3.9911
H7 2.3311 2.8594 2.8594 3.7500 1.0884 4.5713 3.9911 3.9911 1.7829 1.7829
H8 2.3854 3.5339 2.8261 1.0873 3.0066 1.7829 3.9911 1.7988 3.3188 2.7891
H9 2.3854 2.8261 3.5339 1.0873 3.0066 1.7829 3.9911 1.7988 2.7891 3.3188
H10 2.3854 2.8261 3.5339 3.0066 1.0873 3.9911 1.7829 3.3188 2.7891 1.7988
H11 2.3854 3.5339 2.8261 3.0066 1.0873 3.9911 1.7829 2.7891 3.3188 1.7988
Maximum atom distance is 4.5713Å 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 120.234 O2 S1 C4 107.886
O2 S1 C5 107.886 O3 S1 C4 107.886
O3 S1 C5 107.886 C4 S1 C5 103.885
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.632 S1 C4 H8 109.644
S1 C4 H9 109.644 S1 C5 H7 105.632
S1 C5 H10 109.644 S1 C5 H11 109.644
H6 C4 H8 110.065 H6 C4 H9 110.065
H7 C5 H10 110.065 H7 C5 H11 110.065
H8 C4 H9 111.617 H10 C5 H11 111.617

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