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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

CISD/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 0.1856   0.0000 0.0000 0.1856
O2 -1.2288 0.0000 0.8958   0.0000 -1.2288 0.8958
O3 1.2288 0.0000 0.8958   0.0000 1.2288 0.8958
C4 0.0000 1.3815 -0.8968   1.3815 0.0000 -0.8968
C5 0.0000 -1.3815 -0.8968   -1.3815 0.0000 -0.8968
H6 0.0000 2.2566 -0.2635   2.2566 0.0000 -0.2635
H7 0.0000 -2.2566 -0.2635   -2.2566 0.0000 -0.2635
H8 0.8922 1.3651 -1.5034   1.3651 0.8922 -1.5034
H9 -0.8922 1.3651 -1.5034   1.3651 -0.8922 -1.5034
H10 -0.8922 -1.3651 -1.5034   -1.3651 -0.8922 -1.5034
H11 0.8922 -1.3651 -1.5034   -1.3651 0.8922 -1.5034
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4192 1.4192 1.7551 1.7551 2.3009 2.3009 2.3478 2.3478 2.3478 2.3478
O2 1.4192 2.4575 2.5752 2.5752 2.8189 2.8189 3.4811 2.7808 2.7808 3.4811
O3 1.4192 2.4575 2.5752 2.5752 2.8189 2.8189 2.7808 3.4811 3.4811 2.7808
C4 1.7551 2.5752 2.5752 2.7631 1.0802 3.6929 1.0790 1.0790 2.9509 2.9509
C5 1.7551 2.5752 2.5752 2.7631 3.6929 1.0802 2.9509 2.9509 1.0790 1.0790
H6 2.3009 2.8189 2.8189 1.0802 3.6929 4.5132 1.7687 1.7687 3.9307 3.9307
H7 2.3009 2.8189 2.8189 3.6929 1.0802 4.5132 3.9307 3.9307 1.7687 1.7687
H8 2.3478 3.4811 2.7808 1.0790 2.9509 1.7687 3.9307 1.7844 3.2616 2.7302
H9 2.3478 2.7808 3.4811 1.0790 2.9509 1.7687 3.9307 1.7844 2.7302 3.2616
H10 2.3478 2.7808 3.4811 2.9509 1.0790 3.9307 1.7687 3.2616 2.7302 1.7844
H11 2.3478 3.4811 2.7808 2.9509 1.0790 3.9307 1.7687 2.7302 3.2616 1.7844
Maximum atom distance is 4.5132Å 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 119.952 O2 S1 C4 107.975
O2 S1 C5 107.975 O3 S1 C4 107.975
O3 S1 C5 107.975 C4 S1 C5 103.841
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 106.025 S1 C4 H8 109.555
S1 C4 H9 109.555 S1 C5 H7 106.025
S1 C5 H10 109.555 S1 C5 H11 109.555
H6 C4 H8 109.995 H6 C4 H9 109.995
H7 C5 H10 109.995 H7 C5 H11 109.995
H8 C4 H9 111.562 H10 C5 H11 111.562

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