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

MP2=FULL/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1901   0.1901 0.0000 0.0000
O2 -1.2778 0.0000 0.9114   0.9114 -1.2778 0.0000
O3 1.2778 0.0000 0.9114   0.9114 1.2778 0.0000
C4 0.0000 1.3987 -0.9135   -0.9135 0.0000 1.3987
C5 0.0000 -1.3987 -0.9135   -0.9135 0.0000 -1.3987
H6 0.0000 2.2815 -0.2808   -0.2808 0.0000 2.2815
H7 0.0000 -2.2815 -0.2808   -0.2808 0.0000 -2.2815
H8 0.8967 1.3813 -1.5248   -1.5248 0.8967 1.3813
H9 -0.8967 1.3813 -1.5248   -1.5248 -0.8967 1.3813
H10 -0.8967 -1.3813 -1.5248   -1.5248 -0.8967 -1.3813
H11 0.8967 -1.3813 -1.5248   -1.5248 0.8967 -1.3813
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4673 1.4673 1.7817 1.7817 2.3296 2.3296 2.3776 2.3776 2.3776 2.3776
O2 1.4673 2.5556 2.6305 2.6305 2.8739 2.8739 3.5456 2.8263 2.8263 3.5456
O3 1.4673 2.5556 2.6305 2.6305 2.8739 2.8739 2.8263 3.5456 3.5456 2.8263
C4 1.7817 2.6305 2.6305 2.7975 1.0861 3.7342 1.0854 1.0854 2.9844 2.9844
C5 1.7817 2.6305 2.6305 2.7975 3.7342 1.0861 2.9844 2.9844 1.0854 1.0854
H6 2.3296 2.8739 2.8739 1.0861 3.7342 4.5630 1.7782 1.7782 3.9709 3.9709
H7 2.3296 2.8739 2.8739 3.7342 1.0861 4.5630 3.9709 3.9709 1.7782 1.7782
H8 2.3776 3.5456 2.8263 1.0854 2.9844 1.7782 3.9709 1.7935 3.2937 2.7626
H9 2.3776 2.8263 3.5456 1.0854 2.9844 1.7782 3.9709 1.7935 2.7626 3.2937
H10 2.3776 2.8263 3.5456 2.9844 1.0854 3.9709 1.7782 3.2937 2.7626 1.7935
H11 2.3776 3.5456 2.8263 2.9844 1.0854 3.9709 1.7782 2.7626 3.2937 1.7935
Maximum atom distance is 4.5630Å 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 121.114 O2 S1 C4 107.727
O2 S1 C5 107.727 O3 S1 C4 107.727
O3 S1 C5 107.727 C4 S1 C5 103.452
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 106.093 S1 C4 H8 109.648
S1 C4 H9 109.648 S1 C5 H7 106.093
S1 C5 H10 109.648 S1 C5 H11 109.648
H6 C4 H8 109.948 H6 C4 H9 109.948
H7 C5 H10 109.948 H7 C5 H11 109.948
H8 C4 H9 111.416 H10 C5 H11 111.416

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