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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

PBEPBEultrafine/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.2149   0.2149 0.0000 0.0000
O2 -1.3839 0.0000 1.0184   1.0184 -1.3839 0.0000
O3 1.3839 0.0000 1.0184   1.0184 1.3839 0.0000
C4 0.0000 1.4589 -1.0298   -1.0298 0.0000 1.4589
C5 0.0000 -1.4589 -1.0298   -1.0298 0.0000 -1.4589
H6 0.0000 2.3746 -0.4231   -0.4231 0.0000 2.3746
H7 0.0000 -2.3746 -0.4231   -0.4231 0.0000 -2.3746
H8 0.9150 1.3759 -1.6321   -1.6321 0.9150 1.3759
H9 -0.9150 1.3759 -1.6321   -1.6321 -0.9150 1.3759
H10 -0.9150 -1.3759 -1.6321   -1.6321 -0.9150 -1.3759
H11 0.9150 -1.3759 -1.6321   -1.6321 0.9150 -1.3759
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.6003 1.6003 1.9178 1.9178 2.4588 2.4588 2.4783 2.4783 2.4783 2.4783
O2 1.6003 2.7679 2.8704 2.8704 3.1036 3.1036 3.7688 3.0230 3.0230 3.7688
O3 1.6003 2.7679 2.8704 2.8704 3.1036 3.1036 3.0230 3.7688 3.7688 3.0230
C4 1.9178 2.8704 2.8704 2.9179 1.0985 3.8813 1.0985 1.0985 3.0391 3.0391
C5 1.9178 2.8704 2.8704 2.9179 3.8813 1.0985 3.0391 3.0391 1.0985 1.0985
H6 2.4588 3.1036 3.1036 1.0985 3.8813 4.7493 1.8156 1.8156 4.0454 4.0454
H7 2.4588 3.1036 3.1036 3.8813 1.0985 4.7493 4.0454 4.0454 1.8156 1.8156
H8 2.4783 3.7688 3.0230 1.0985 3.0391 1.8156 4.0454 1.8299 3.3048 2.7519
H9 2.4783 3.0230 3.7688 1.0985 3.0391 1.8156 4.0454 1.8299 2.7519 3.3048
H10 2.4783 3.0230 3.7688 3.0391 1.0985 4.0454 1.8156 3.3048 2.7519 1.8299
H11 2.4783 3.7688 3.0230 3.0391 1.0985 4.0454 1.8156 2.7519 3.3048 1.8299
Maximum atom distance is 4.7493Å 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 119.720 O2 S1 C4 109.020
O2 S1 C5 109.020 O3 S1 C4 109.020
O3 S1 C5 109.020 C4 S1 C5 99.061
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 106.003 S1 C4 H8 107.359
S1 C4 H9 107.359 S1 C5 H7 106.003
S1 C5 H10 107.359 S1 C5 H11 107.359
H6 C4 H8 111.457 H6 C4 H9 111.457
H7 C5 H10 111.457 H7 C5 H11 111.457
H8 C4 H9 112.794 H10 C5 H11 112.794

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