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

B2PLYP/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 0.1890   0.0000 0.0000 0.1890
O2 -1.2516 0.0000 0.9074   0.0000 -1.2516 0.9074
O3 1.2516 0.0000 0.9074   0.0000 1.2516 0.9074
C4 0.0000 1.3996 -0.9103   1.3996 0.0000 -0.9103
C5 0.0000 -1.3996 -0.9103   -1.3996 0.0000 -0.9103
H6 0.0000 2.2773 -0.2694   2.2773 0.0000 -0.2694
H7 0.0000 -2.2773 -0.2694   -2.2773 0.0000 -0.2694
H8 0.8988 1.3808 -1.5196   1.3808 0.8988 -1.5196
H9 -0.8988 1.3808 -1.5196   1.3808 -0.8988 -1.5196
H10 -0.8988 -1.3808 -1.5196   -1.3808 -0.8988 -1.5196
H11 0.8988 -1.3808 -1.5196   -1.3808 0.8988 -1.5196
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4431 1.4431 1.7797 1.7797 2.3230 2.3230 2.3735 2.3735 2.3735 2.3735
O2 1.4431 2.5033 2.6133 2.6133 2.8526 2.8526 3.5243 2.8145 2.8145 3.5243
O3 1.4431 2.5033 2.6133 2.6133 2.8526 2.8526 2.8145 3.5243 3.5243 2.8145
C4 1.7797 2.6133 2.6133 2.7991 1.0868 3.7323 1.0860 1.0860 2.9849 2.9849
C5 1.7797 2.6133 2.6133 2.7991 3.7323 1.0868 2.9849 2.9849 1.0860 1.0860
H6 2.3230 2.8526 2.8526 1.0868 3.7323 4.5547 1.7817 1.7817 3.9690 3.9690
H7 2.3230 2.8526 2.8526 3.7323 1.0868 4.5547 3.9690 3.9690 1.7817 1.7817
H8 2.3735 3.5243 2.8145 1.0860 2.9849 1.7817 3.9690 1.7976 3.2951 2.7616
H9 2.3735 2.8145 3.5243 1.0860 2.9849 1.7817 3.9690 1.7976 2.7616 3.2951
H10 2.3735 2.8145 3.5243 2.9849 1.0860 3.9690 1.7817 3.2951 2.7616 1.7976
H11 2.3735 3.5243 2.8145 2.9849 1.0860 3.9690 1.7817 2.7616 3.2951 1.7976
Maximum atom distance is 4.5547Å 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 120.293 O2 S1 C4 107.908
O2 S1 C5 107.908 O3 S1 C4 107.908
O3 S1 C5 107.908 C4 S1 C5 103.703
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.716 S1 C4 H8 109.448
S1 C4 H9 109.448 S1 C5 H7 105.716
S1 C5 H10 109.448 S1 C5 H11 109.448
H6 C4 H8 110.169 H6 C4 H9 110.169
H7 C5 H10 110.169 H7 C5 H11 110.169
H8 C4 H9 111.709 H10 C5 H11 111.709

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