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

CCSD=FULL/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1860   0.1860 0.0000 0.0000
O2 -1.2921 0.0000 0.9248   0.9248 -1.2921 0.0000
O3 1.2921 0.0000 0.9248   0.9248 1.2921 0.0000
C4 0.0000 1.4157 -0.9240   -0.9240 0.0000 1.4157
C5 0.0000 -1.4157 -0.9240   -0.9240 0.0000 -1.4157
H6 0.0000 2.3002 -0.2712   -0.2712 0.0000 2.3002
H7 0.0000 -2.3002 -0.2712   -0.2712 0.0000 -2.3002
H8 0.9125 1.3848 -1.5355   -1.5355 0.9125 1.3848
H9 -0.9125 1.3848 -1.5355   -1.5355 -0.9125 1.3848
H10 -0.9125 -1.3848 -1.5355   -1.5355 -0.9125 -1.3848
H11 0.9125 -1.3848 -1.5355   -1.5355 0.9125 -1.3848
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4884 1.4884 1.7990 1.7990 2.3452 2.3452 2.3904 2.3904 2.3904 2.3904
O2 1.4884 2.5842 2.6630 2.6630 2.8966 2.8966 3.5820 2.8486 2.8486 3.5820
O3 1.4884 2.5842 2.6630 2.6630 2.8966 2.8966 2.8486 3.5820 3.5820 2.8486
C4 1.7990 2.6630 2.6630 2.8315 1.0993 3.7728 1.0989 1.0989 3.0083 3.0083
C5 1.7990 2.6630 2.6630 2.8315 3.7728 1.0993 3.0083 3.0083 1.0989 1.0989
H6 2.3452 2.8966 2.8966 1.0993 3.7728 4.6003 1.8081 1.8081 4.0013 4.0013
H7 2.3452 2.8966 2.8966 3.7728 1.0993 4.6003 4.0013 4.0013 1.8081 1.8081
H8 2.3904 3.5820 2.8486 1.0989 3.0083 1.8081 4.0013 1.8251 3.3169 2.7696
H9 2.3904 2.8486 3.5820 1.0989 3.0083 1.8081 4.0013 1.8251 2.7696 3.3169
H10 2.3904 2.8486 3.5820 3.0083 1.0989 4.0013 1.8081 3.3169 2.7696 1.8251
H11 2.3904 3.5820 2.8486 3.0083 1.0989 4.0013 1.8081 2.7696 3.3169 1.8251
Maximum atom distance is 4.6003Å 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 120.483 O2 S1 C4 107.834
O2 S1 C5 107.834 O3 S1 C4 107.834
O3 S1 C5 107.834 C4 S1 C5 103.803
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.470 S1 C4 H8 108.736
S1 C4 H9 108.736 S1 C5 H7 105.470
S1 C5 H10 108.736 S1 C5 H11 108.736
H6 C4 H8 110.677 H6 C4 H9 110.677
H7 C5 H10 110.677 H7 C5 H11 110.677
H8 C4 H9 112.278 H10 C5 H11 112.278

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