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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

PBEPBE/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 0.1973   0.1973 0.0000 0.0000
O2 -1.3075 0.0000 0.9296   0.9296 -1.3075 0.0000
O3 1.3075 0.0000 0.9296   0.9296 1.3075 0.0000
C4 0.0000 1.4285 -0.9380   -0.9380 0.0000 1.4285
C5 0.0000 -1.4285 -0.9380   -0.9380 0.0000 -1.4285
H6 0.0000 2.3158 -0.2779   -0.2779 0.0000 2.3158
H7 0.0000 -2.3158 -0.2779   -0.2779 0.0000 -2.3158
H8 0.9173 1.4077 -1.5546   -1.5546 0.9173 1.4077
H9 -0.9173 1.4077 -1.5546   -1.5546 -0.9173 1.4077
H10 -0.9173 -1.4077 -1.5546   -1.5546 -0.9173 -1.4077
H11 0.9173 -1.4077 -1.5546   -1.5546 0.9173 -1.4077
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4986 1.4986 1.8247 1.8247 2.3641 2.3641 2.4274 2.4274 2.4274 2.4274
O2 1.4986 2.6150 2.6903 2.6903 2.9207 2.9207 3.6197 2.8818 2.8818 3.6197
O3 1.4986 2.6150 2.6903 2.6903 2.9207 2.9207 2.8818 3.6197 3.6197 2.8818
C4 1.8247 2.6903 2.6903 2.8570 1.1059 3.8020 1.1054 1.1054 3.0439 3.0439
C5 1.8247 2.6903 2.6903 2.8570 3.8020 1.1059 3.0439 3.0439 1.1054 1.1054
H6 2.3641 2.9207 2.9207 1.1059 3.8020 4.6316 1.8155 1.8155 4.0418 4.0418
H7 2.3641 2.9207 2.9207 3.8020 1.1059 4.6316 4.0418 4.0418 1.8155 1.8155
H8 2.4274 3.6197 2.8818 1.1054 3.0439 1.8155 4.0418 1.8345 3.3603 2.8154
H9 2.4274 2.8818 3.6197 1.1054 3.0439 1.8155 4.0418 1.8345 2.8154 3.3603
H10 2.4274 2.8818 3.6197 3.0439 1.1054 4.0418 1.8155 3.3603 2.8154 1.8345
H11 2.4274 3.6197 2.8818 3.0439 1.1054 4.0418 1.8155 2.8154 3.3603 1.8345
Maximum atom distance is 4.6316Å 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 121.498 O2 S1 C4 107.699
O2 S1 C5 107.699 O3 S1 C4 107.699
O3 S1 C5 107.699 C4 S1 C5 103.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 104.878 S1 C4 H8 109.410
S1 C4 H9 109.410 S1 C5 H7 104.878
S1 C5 H10 109.410 S1 C5 H11 109.410
H6 C4 H8 110.366 H6 C4 H9 110.366
H7 C5 H10 110.366 H7 C5 H11 110.366
H8 C4 H9 112.150 H10 C5 H11 112.150

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