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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3SOCH3 (Dimethyl sulfoxide)
1A' CS
1910171554
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 INChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N
B97D3/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2569 |
0.4333 |
0.0000 |
|
0.0000 |
0.2316 |
0.4473 |
| O2 |
-1.0890 |
1.0829 |
0.0000 |
|
0.0000 |
1.4953 |
-0.3504 |
| C3 |
0.2569 |
-0.7932 |
1.3581 |
|
1.3581 |
-0.8088 |
-0.2021 |
| C4 |
0.2569 |
-0.7932 |
-1.3581 |
|
-1.3581 |
-0.8088 |
-0.2021 |
| H5 |
1.1802 |
-1.3789 |
1.3279 |
|
1.3279 |
-1.7946 |
0.2710 |
| H6 |
1.1802 |
-1.3789 |
-1.3279 |
|
-1.3279 |
-1.7946 |
0.2710 |
| H7 |
0.2031 |
-0.2261 |
2.2898 |
|
2.2898 |
-0.2993 |
0.0526 |
| H8 |
0.2031 |
-0.2261 |
-2.2898 |
|
-2.2898 |
-0.2993 |
0.0526 |
| H9 |
-0.6230 |
-1.4342 |
1.2562 |
|
1.2562 |
-0.8868 |
-1.2880 |
| H10 |
-0.6230 |
-1.4342 |
-1.2562 |
|
-1.2562 |
-0.8868 |
-1.2880 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.4944 |
1.8300 |
1.8300 |
2.4290 |
2.4290 |
2.3834 |
2.3834 |
2.4166 |
2.4166 |
| O2 |
1.4944 |
| 2.6787 |
2.6787 |
3.6018 |
3.6018 |
2.9370 |
2.9370 |
2.8515 |
2.8515 |
| C3 |
1.8300 |
2.6787 |
| 2.7163 |
1.0938 |
2.9001 |
1.0920 |
3.6921 |
1.0934 |
2.8320 |
| C4 |
1.8300 |
2.6787 |
2.7163 |
| 2.9001 |
1.0938 |
3.6921 |
1.0920 |
2.8320 |
1.0934 |
| H5 |
2.4290 |
3.6018 |
1.0938 |
2.9001 |
| 2.6558 |
1.7913 |
3.9206 |
1.8055 |
3.1516 |
| H6 |
2.4290 |
3.6018 |
2.9001 |
1.0938 |
2.6558 |
| 3.9206 |
1.7913 |
3.1516 |
1.8055 |
| H7 |
2.3834 |
2.9370 |
1.0920 |
3.6921 |
1.7913 |
3.9206 |
| 4.5795 |
1.7918 |
3.8362 |
| H8 |
2.3834 |
2.9370 |
3.6921 |
1.0920 |
3.9206 |
1.7913 |
4.5795 |
| 3.8362 |
1.7918 |
| H9 |
2.4166 |
2.8515 |
1.0934 |
2.8320 |
1.8055 |
3.1516 |
1.7918 |
3.8362 |
| 2.5124 |
| H10 |
2.4166 |
2.8515 |
2.8320 |
1.0934 |
3.1516 |
1.8055 |
3.8362 |
1.7918 |
2.5124 |
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Maximum atom distance is 4.5795Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.936 |
|
O2 |
S1 |
C4 |
106.936 |
|
C3 |
S1 |
C4 |
95.832 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.778 |
|
S1 |
C3 |
H7 |
106.567 |
|
S1 |
C3 |
H9 |
108.892 |
|
S1 |
C4 |
H6 |
109.778 |
|
S1 |
C4 |
H8 |
106.567 |
|
S1 |
C4 |
H10 |
108.892 |
|
H5 |
C3 |
H7 |
110.071 |
|
H5 |
C3 |
H9 |
111.268 |
|
H6 |
C4 |
H8 |
110.071 |
|
H6 |
C4 |
H10 |
111.268 |
|
H7 |
C3 |
H9 |
110.145 |
|
H8 |
C4 |
H10 |
110.145 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.