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/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2537 0.4132 0.0000   0.2270 0.3453 0.2537
O2 -1.0763 1.0472 0.0000   0.5751 0.8751 -1.0763
C3 0.2537 -0.7612 1.3573   0.7162 -1.3815 0.2537
C4 0.2537 -0.7612 -1.3573   -1.5523 0.1093 0.2537
H5 1.1661 -1.3420 1.3394   0.3822 -1.8571 1.1661
H6 1.1661 -1.3420 -1.3394   -1.8564 -0.3859 1.1661
H7 0.2035 -0.1868 2.2705   1.7948 -1.4031 0.2035
H8 0.2035 -0.1868 -2.2705   -2.0000 1.0909 0.2035
H9 -0.6158 -1.3987 1.2779   0.2997 -1.8707 -0.6158
H10 -0.6158 -1.3987 -1.2779   -1.8361 -0.4670 -0.6158
Atom - Atom Distances (Å)
  S1 O2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.4733 1.7948 1.7948 2.3890 2.3890 2.3490 2.3490 2.3816 2.3816
O2 1.4733 2.6232 2.6232 3.5399 3.5399 2.8837 2.8837 2.7977 2.7977
C3 1.7948 2.6232 2.7145 1.0818 2.9055 1.0800 3.6733 1.0811 2.8472
C4 1.7948 2.6232 2.7145 2.9055 1.0818 3.6733 1.0800 2.8472 1.0811
H5 2.3890 3.5399 1.0818 2.9055 2.6787 1.7686 3.9105 1.7838 3.1667
H6 2.3890 3.5399 2.9055 1.0818 2.6787 3.9105 1.7686 3.1667 1.7838
H7 2.3490 2.8837 1.0800 3.6733 1.7686 3.9105 4.5410 1.7678 3.8381
H8 2.3490 2.8837 3.6733 1.0800 3.9105 1.7686 4.5410 3.8381 1.7678
H9 2.3816 2.7977 1.0811 2.8472 1.7838 3.1667 1.7678 3.8381 2.5558
H10 2.3816 2.7977 2.8472 1.0811 3.1667 1.7838 3.8381 1.7678 2.5558
Maximum atom distance is 4.5410Å 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 106.352 O2 S1 C4 106.352
C3 S1 C4 98.263
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H5 109.807 S1 C3 H7 106.947
S1 C3 H9 109.290 S1 C4 H6 109.807
S1 C4 H8 106.947 S1 C4 H10 109.290
H5 C3 H7 109.799 H5 C3 H9 111.127
H6 C4 H8 109.799 H6 C4 H10 111.127
H7 C3 H9 109.777 H8 C4 H10 109.777

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