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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2563 0.4304 0.0000   0.1394 0.2151 0.4304
O2 -1.0848 1.0772 0.0000   -0.5900 -0.9103 1.0772
C3 0.2563 -0.7866 1.3319   1.2571 -0.5092 -0.7866
C4 0.2563 -0.7866 -1.3319   -0.9783 0.9395 -0.7866
H5 1.1677 -1.3848 1.2945   1.7214 0.2759 -1.3848
H6 1.1677 -1.3848 -1.2945   -0.4513 1.6839 -1.3848
H7 0.2138 -0.2340 2.2699   2.0211 -1.0551 -0.2340
H8 0.2138 -0.2340 -2.2699   -1.7886 1.4139 -0.2340
H9 -0.6312 -1.4135 1.2339   0.6922 -1.2008 -1.4135
H10 -0.6312 -1.4135 -1.2339   -1.3788 0.1414 -1.4135
Atom - Atom Distances (Å)
  S1 O2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.4889 1.8042 1.8042 2.4086 2.4086 2.3655 2.3655 2.3896 2.3896
O2 1.4889 2.6545 2.6545 3.5792 3.5792 2.9254 2.9254 2.8164 2.8164
C3 1.8042 2.6545 2.6638 1.0908 2.8437 1.0895 3.6442 1.0910 2.7864
C4 1.8042 2.6545 2.6638 2.8437 1.0908 3.6442 1.0895 2.7864 1.0910
H5 2.4086 3.5792 1.0908 2.8437 2.5891 1.7848 3.8651 1.8001 3.1032
H6 2.4086 3.5792 2.8437 1.0908 2.5891 3.8651 1.7848 3.1032 1.8001
H7 2.3655 2.9254 1.0895 3.6442 1.7848 3.8651 4.5398 1.7828 3.7924
H8 2.3655 2.9254 3.6442 1.0895 3.8651 1.7848 4.5398 3.7924 1.7828
H9 2.3896 2.8164 1.0910 2.7864 1.8001 3.1032 1.7828 3.7924 2.4679
H10 2.3896 2.8164 2.7864 1.0910 3.1032 1.8001 3.7924 1.7828 2.4679
Maximum atom distance is 4.5398Å 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 107.039 O2 S1 C4 107.039
C3 S1 C4 95.162
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H5 110.161 S1 C3 H7 107.066
S1 C3 H9 108.743 S1 C4 H6 110.161
S1 C4 H8 107.066 S1 C4 H10 108.743
H5 C3 H7 109.892 H5 C3 H9 111.190
H6 C4 H8 109.892 H6 C4 H10 111.190
H7 C3 H9 109.692 H8 C4 H10 109.692

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