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Geometry for CH3SOCH3 (Dimethyl sulfoxide) 1A' CS

1910171554
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 INChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2597 0.4317 0.0000   0.2353 0.3620 0.2597
O2 -1.0996 1.0679 0.0000   0.5820 0.8955 -1.0996
C3 0.2597 -0.7864 1.3648   0.7158 -1.4031 0.2597
C4 0.2597 -0.7864 -1.3648   -1.5729 0.0843 0.2597
H5 1.1789 -1.3704 1.3442   0.3803 -1.8816 1.1789
H6 1.1789 -1.3704 -1.3442   -1.8739 -0.4166 1.1789
H7 0.2021 -0.2140 2.2876   1.8015 -1.4260 0.2021
H8 0.2021 -0.2140 -2.2876   -2.0347 1.0671 0.2021
H9 -0.6182 -1.4227 1.2657   0.2860 -1.8826 -0.6182
H10 -0.6182 -1.4227 -1.2657   -1.8365 -0.5032 -0.6182
Atom - Atom Distances (Å)
  S1 O2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.5008 1.8293 1.8293 2.4289 2.4289 2.3777 2.3777 2.4107 2.4107
O2 1.5008 2.6737 2.6737 3.5978 3.5978 2.9276 2.9276 2.8350 2.8350
C3 1.8293 2.6737 2.7296 1.0893 2.9197 1.0875 3.6974 1.0888 2.8452
C4 1.8293 2.6737 2.7296 2.9197 1.0893 3.6974 1.0875 2.8452 1.0888
H5 2.4289 3.5978 1.0893 2.9197 2.6884 1.7837 3.9347 1.7997 3.1692
H6 2.4289 3.5978 2.9197 1.0893 2.6884 3.9347 1.7837 3.1692 1.7997
H7 2.3777 2.9276 1.0875 3.6974 1.7837 3.9347 4.5752 1.7828 3.8419
H8 2.3777 2.9276 3.6974 1.0875 3.9347 1.7837 4.5752 3.8419 1.7828
H9 2.4107 2.8350 1.0888 2.8452 1.7997 3.1692 1.7828 3.8419 2.5314
H10 2.4107 2.8350 2.8452 1.0888 3.1692 1.7997 3.8419 1.7828 2.5314
Maximum atom distance is 4.5752Å between atoms H7 and H8.
picture of Dimethyl sulfoxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 C3 106.396 O2 S1 C4 106.396
C3 S1 C4 96.500
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H5 110.054 S1 C3 H7 106.417
S1 C3 H9 108.738 S1 C4 H6 110.054
S1 C4 H8 106.417 S1 C4 H10 108.738
H5 C3 H7 110.054 H5 C3 H9 111.433
H6 C4 H8 110.054 H6 C4 H10 111.433
H7 C3 H9 110.010 H8 C4 H10 110.010

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