return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3SOCH3 (Dimethyl sulfoxide) 1A' CS

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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2650 0.4420 0.0000   0.2744 0.3466 0.2650
O2 -1.1217 1.0896 0.0000   0.6763 0.8542 -1.1217
C3 0.2650 -0.8033 1.3789   0.5825 -1.4857 0.2650
C4 0.2650 -0.8033 -1.3789   -1.5797 0.2262 0.2650
H5 1.1999 -1.3896 1.3649   0.2076 -1.9367 1.1999
H6 1.1999 -1.3896 -1.3649   -1.9327 -0.2422 1.1999
H7 0.1945 -0.2301 2.3160   1.6730 -1.6180 0.1945
H8 0.1945 -0.2301 -2.3160   -1.9586 1.2573 0.1945
H9 -0.6171 -1.4553 1.2726   0.0944 -1.9310 -0.6171
H10 -0.6171 -1.4553 -1.2726   -1.9011 -0.3510 -0.6171
Atom - Atom Distances (Å)
  S1 O2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.5304 1.8580 1.8580 2.4682 2.4682 2.4126 2.4126 2.4490 2.4490
O2 1.5304 2.7216 2.7216 3.6605 3.6605 2.9728 2.9728 2.8897 2.8897
C3 1.8580 2.7216 2.7579 1.1037 2.9575 1.1007 3.7398 1.1021 2.8695
C4 1.8580 2.7216 2.7579 2.9575 1.1037 3.7398 1.1007 2.8695 1.1021
H5 2.4682 3.6605 1.1037 2.9575 2.7298 1.8055 3.9881 1.8206 3.2036
H6 2.4682 3.6605 2.9575 1.1037 2.7298 3.9881 1.8055 3.2036 1.8206
H7 2.4126 2.9728 1.1007 3.7398 1.8055 3.9881 4.6321 1.8024 3.8779
H8 2.4126 2.9728 3.7398 1.1007 3.9881 1.8055 4.6321 3.8779 1.8024
H9 2.4490 2.8897 1.1021 2.8695 1.8206 3.2036 1.8024 3.8779 2.5453
H10 2.4490 2.8897 2.8695 1.1021 3.2036 1.8206 3.8779 1.8024 2.5453
Maximum atom distance is 4.6321Å 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 106.474 O2 S1 C4 106.474
C3 S1 C4 95.831
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H5 110.280 S1 C3 H7 106.429
S1 C3 H9 108.962 S1 C4 H6 110.280
S1 C4 H8 106.429 S1 C4 H10 108.962
H5 C3 H7 109.981 H5 C3 H9 111.256
H6 C4 H8 109.981 H6 C4 H10 111.256
H7 C3 H9 109.812 H8 C4 H10 109.812

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