return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H6O2S (Dimethyl sulfone) 1A1 C2V

1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N

MP3=FULL/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1888   0.1888 0.0000 0.0000
O2 -1.2460 0.0000 0.9043   0.9043 -1.2460 0.0000
O3 1.2460 0.0000 0.9043   0.9043 1.2460 0.0000
C4 0.0000 1.3885 -0.9081   -0.9081 0.0000 1.3885
C5 0.0000 -1.3885 -0.9081   -0.9081 0.0000 -1.3885
H6 0.0000 2.2634 -0.2705   -0.2705 0.0000 2.2634
H7 0.0000 -2.2634 -0.2705   -0.2705 0.0000 -2.2634
H8 0.8960 1.3655 -1.5129   -1.5129 0.8960 1.3655
H9 -0.8960 1.3655 -1.5129   -1.5129 -0.8960 1.3655
H10 -0.8960 -1.3655 -1.5129   -1.5129 -0.8960 -1.3655
H11 0.8960 -1.3655 -1.5129   -1.5129 0.8960 -1.3655
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4368 1.4368 1.7695 1.7695 2.3095 2.3095 2.3587 2.3587 2.3587 2.3587
O2 1.4368 2.4919 2.6010 2.6010 2.8382 2.8382 3.5065 2.7982 2.7982 3.5065
O3 1.4368 2.4919 2.6010 2.6010 2.8382 2.8382 2.7982 3.5065 3.5065 2.7982
C4 1.7695 2.6010 2.6010 2.7771 1.0825 3.7071 1.0813 1.0813 2.9587 2.9587
C5 1.7695 2.6010 2.6010 2.7771 3.7071 1.0825 2.9587 2.9587 1.0813 1.0813
H6 2.3095 2.8382 2.8382 1.0825 3.7071 4.5268 1.7756 1.7756 3.9390 3.9390
H7 2.3095 2.8382 2.8382 3.7071 1.0825 4.5268 3.9390 3.9390 1.7756 1.7756
H8 2.3587 3.5065 2.7982 1.0813 2.9587 1.7756 3.9390 1.7921 3.2666 2.7311
H9 2.3587 2.7982 3.5065 1.0813 2.9587 1.7756 3.9390 1.7921 2.7311 3.2666
H10 2.3587 2.7982 3.5065 2.9587 1.0813 3.9390 1.7756 3.2666 2.7311 1.7921
H11 2.3587 3.5065 2.7982 2.9587 1.0813 3.9390 1.7756 2.7311 3.2666 1.7921
Maximum atom distance is 4.5268Å 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 120.272 O2 S1 C4 107.979
O2 S1 C5 107.979 O3 S1 C4 107.979
O3 S1 C5 107.979 C4 S1 C5 103.385
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.609 S1 C4 H8 109.272
S1 C4 H9 109.272 S1 C5 H7 105.609
S1 C5 H10 109.272 S1 C5 H11 109.272
H6 C4 H8 110.282 H6 C4 H9 110.282
H7 C5 H10 110.282 H7 C5 H11 110.282
H8 C4 H9 111.918 H10 C5 H11 111.918

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