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

HF/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.3272 0.4244 0.0000   0.2267 0.3588 0.3272
O2 -1.3897 1.0270 0.0000   0.5485 0.8682 -1.3897
C3 0.3272 -0.7566 1.3701   0.7542 -1.3714 0.3272
C4 0.3272 -0.7566 -1.3701   -1.5624 0.0921 0.3272
H5 1.2098 -1.3883 1.3330   0.3855 -1.8856 1.2098
H6 1.2098 -1.3883 -1.3330   -1.8684 -0.4617 1.2098
H7 0.3316 -0.1985 2.3003   1.8387 -1.3964 0.3316
H8 0.3316 -0.1985 -2.3003   -2.0507 1.0608 0.3316
H9 -0.5637 -1.3767 1.3397   0.3973 -1.8794 -0.5637
H10 -0.5637 -1.3767 -1.3397   -1.8679 -0.4483 -0.5637
Atom - Atom Distances (Å)
  S1 O2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.8196 1.8089 1.8089 2.4169 2.4169 2.3831 2.3831 2.4150 2.4150
O2 1.8196 2.8295 2.8295 3.7905 3.7905 3.1235 3.1235 2.8731 2.8731
C3 1.8089 2.8295 2.7402 1.0859 2.9128 1.0848 3.7126 1.0859 2.9191
C4 1.8089 2.8295 2.7402 2.9128 1.0859 3.7126 1.0848 2.9191 1.0859
H5 2.4169 3.7905 1.0859 2.9128 2.6660 1.7670 3.9227 1.7735 3.2076
H6 2.4169 3.7905 2.9128 1.0859 2.6660 3.9227 1.7670 3.2076 1.7735
H7 2.3831 3.1235 1.0848 3.7126 1.7670 3.9227 4.6006 1.7642 3.9293
H8 2.3831 3.1235 3.7126 1.0848 3.9227 1.7670 4.6006 3.9293 1.7642
H9 2.4150 2.8731 1.0859 2.9191 1.7735 3.2076 1.7642 3.9293 2.6795
H10 2.4150 2.8731 2.9191 1.0859 3.2076 1.7735 3.9293 1.7642 2.6795
Maximum atom distance is 4.6006Å 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 102.487 O2 S1 C4 102.487
C3 S1 C4 98.478
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H5 110.727 S1 C3 H7 108.276
S1 C3 H9 110.589 S1 C4 H6 110.727
S1 C4 H8 108.276 S1 C4 H10 110.589
H5 C3 H7 108.981 H5 C3 H9 109.491
H6 C4 H8 108.981 H6 C4 H10 109.491
H7 C3 H9 108.730 H8 C4 H10 108.730

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