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/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2577 0.4300 0.0000   0.2302 0.0000 0.4453
O2 -1.0929 1.1087 0.0000   1.5177 0.0000 -0.3464
C3 0.2577 -0.8006 1.3636   -0.8164 1.3636 -0.2020
C4 0.2577 -0.8006 -1.3636   -0.8164 -1.3636 -0.2020
H5 1.1768 -1.3917 1.3311   -1.8026 1.3311 0.2689
H6 1.1768 -1.3917 -1.3311   -1.8026 -1.3311 0.2689
H7 0.2114 -0.2387 2.2982   -0.3142 2.2982 0.0542
H8 0.2114 -0.2387 -2.2982   -0.3142 -2.2982 0.0542
H9 -0.6239 -1.4409 1.2767   -0.8973 1.2767 -1.2884
H10 -0.6239 -1.4409 -1.2767   -0.8973 -1.2767 -1.2884
Atom - Atom Distances (Å)
  S1 O2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.5115 1.8368 1.8368 2.4363 2.4363 2.3940 2.3940 2.4305 2.4305
O2 1.5115 2.7072 2.7072 3.6298 3.6298 2.9662 2.9662 2.8896 2.8896
C3 1.8368 2.7072 2.7272 1.0933 2.9079 1.0915 3.7050 1.0930 2.8562
C4 1.8368 2.7072 2.7272 2.9079 1.0933 3.7050 1.0915 2.8562 1.0930
H5 2.4363 3.6298 1.0933 2.9079 2.6623 1.7880 3.9286 1.8022 3.1695
H6 2.4363 3.6298 2.9079 1.0933 2.6623 3.9286 1.7880 3.1695 1.8022
H7 2.3940 2.9662 1.0915 3.7050 1.7880 3.9286 4.5965 1.7850 3.8630
H8 2.3940 2.9662 3.7050 1.0915 3.9286 1.7880 4.5965 3.8630 1.7850
H9 2.4305 2.8896 1.0930 2.8562 1.8022 3.1695 1.7850 3.8630 2.5533
H10 2.4305 2.8896 2.8562 1.0930 3.1695 1.8022 3.8630 1.7850 2.5533
Maximum atom distance is 4.5965Å 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 107.506 O2 S1 C4 107.506
C3 S1 C4 95.870
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H5 109.888 S1 C3 H7 106.905
S1 C3 H9 109.476 S1 C4 H6 109.888
S1 C4 H8 106.905 S1 C4 H10 109.476
H5 C3 H7 109.843 H5 C3 H9 111.037
H6 C4 H8 109.843 H6 C4 H10 111.037
H7 C3 H9 109.601 H8 C4 H10 109.601

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