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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

BLYP/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 0.1967   0.1967 0.0000 0.0000
O2 -1.4442 0.0000 1.0112   1.0112 -1.4442 0.0000
O3 1.4442 0.0000 1.0112   1.0112 1.4442 0.0000
C4 0.0000 1.5232 -1.0136   -1.0136 0.0000 1.5232
C5 0.0000 -1.5232 -1.0136   -1.0136 0.0000 -1.5232
H6 0.0000 2.4006 -0.3569   -0.3569 0.0000 2.4006
H7 0.0000 -2.4006 -0.3569   -0.3569 0.0000 -2.4006
H8 0.9162 1.4583 -1.6122   -1.6122 0.9162 1.4583
H9 -0.9162 1.4583 -1.6122   -1.6122 -0.9162 1.4583
H10 -0.9162 -1.4583 -1.6122   -1.6122 -0.9162 -1.4583
H11 0.9162 -1.4583 -1.6122   -1.6122 0.9162 -1.4583
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.6580 1.6580 1.9455 1.9455 2.4636 2.4636 2.4977 2.4977 2.4977 2.4977
O2 1.6580 2.8883 2.9165 2.9165 3.1177 3.1177 3.8185 3.0476 3.0476 3.8185
O3 1.6580 2.8883 2.9165 2.9165 3.1177 3.1177 3.0476 3.8185 3.8185 3.0476
C4 1.9455 2.9165 2.9165 3.0464 1.0959 3.9784 1.0964 1.0964 3.1761 3.1761
C5 1.9455 2.9165 2.9165 3.0464 3.9784 1.0959 3.1761 3.1761 1.0964 1.0964
H6 2.4636 3.1177 3.1177 1.0959 3.9784 4.8011 1.8174 1.8174 4.1601 4.1601
H7 2.4636 3.1177 3.1177 3.9784 1.0959 4.8011 4.1601 4.1601 1.8174 1.8174
H8 2.4977 3.8185 3.0476 1.0964 3.1761 1.8174 4.1601 1.8325 3.4445 2.9167
H9 2.4977 3.0476 3.8185 1.0964 3.1761 1.8174 4.1601 1.8325 2.9167 3.4445
H10 2.4977 3.0476 3.8185 3.1761 1.0964 4.1601 1.8174 3.4445 2.9167 1.8325
H11 2.4977 3.8185 3.0476 3.1761 1.0964 4.1601 1.8174 2.9167 3.4445 1.8325
Maximum atom distance is 4.8011Å 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 121.157 O2 S1 C4 107.795
O2 S1 C5 107.795 O3 S1 C4 107.795
O3 S1 C5 107.795 C4 S1 C5 103.058
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 104.714 S1 C4 H8 107.058
S1 C4 H9 107.058 S1 C5 H7 104.714
S1 C5 H10 107.058 S1 C5 H11 107.058
H6 C4 H8 111.997 H6 C4 H9 111.997
H7 C5 H10 111.997 H7 C5 H11 111.997
H8 C4 H9 113.378 H10 C5 H11 113.378

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