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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2782 |
0.4742 |
0.0000 |
|
0.2653 |
0.0000 |
0.4815 |
| O2 |
-1.1838 |
1.2355 |
0.0000 |
|
1.6670 |
0.0000 |
-0.3856 |
| C3 |
0.2782 |
-0.8999 |
1.4426 |
|
-0.9156 |
1.4426 |
-0.2211 |
| C4 |
0.2782 |
-0.8999 |
-1.4426 |
|
-0.9156 |
-1.4426 |
-0.2211 |
| H5 |
1.2091 |
-1.4721 |
1.3365 |
|
-1.8833 |
1.3365 |
0.2864 |
| H6 |
1.2091 |
-1.4721 |
-1.3365 |
|
-1.8833 |
-1.3365 |
0.2864 |
| H7 |
0.2482 |
-0.3415 |
2.3858 |
|
-0.4204 |
2.3858 |
0.0387 |
| H8 |
0.2482 |
-0.3415 |
-2.3858 |
|
-0.4204 |
-2.3858 |
0.0387 |
| H9 |
-0.6165 |
-1.5228 |
1.3178 |
|
-0.9935 |
1.3178 |
-1.3085 |
| H10 |
-0.6165 |
-1.5228 |
-1.3178 |
|
-0.9935 |
-1.3178 |
-1.3085 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.6482 |
1.9923 |
1.9923 |
2.5379 |
2.5379 |
2.5216 |
2.5216 |
2.5545 |
2.5545 |
| O2 |
1.6482 |
| 2.9628 |
2.9628 |
3.8526 |
3.8526 |
3.1984 |
3.1984 |
3.1091 |
3.1091 |
| C3 |
1.9923 |
2.9628 |
| 2.8852 |
1.0979 |
2.9862 |
1.0965 |
3.8691 |
1.0973 |
2.9679 |
| C4 |
1.9923 |
2.9628 |
2.8852 |
| 2.9862 |
1.0979 |
3.8691 |
1.0965 |
2.9679 |
1.0973 |
| H5 |
2.5379 |
3.8526 |
1.0979 |
2.9862 |
| 2.6729 |
1.8174 |
4.0071 |
1.8264 |
3.2218 |
| H6 |
2.5379 |
3.8526 |
2.9862 |
1.0979 |
2.6729 |
| 4.0071 |
1.8174 |
3.2218 |
1.8264 |
| H7 |
2.5216 |
3.1984 |
1.0965 |
3.8691 |
1.8174 |
4.0071 |
| 4.7717 |
1.8122 |
3.9825 |
| H8 |
2.5216 |
3.1984 |
3.8691 |
1.0965 |
4.0071 |
1.8174 |
4.7717 |
| 3.9825 |
1.8122 |
| H9 |
2.5545 |
3.1091 |
1.0973 |
2.9679 |
1.8264 |
3.2218 |
1.8122 |
3.9825 |
| 2.6356 |
| H10 |
2.5545 |
3.1091 |
2.9679 |
1.0973 |
3.2218 |
1.8264 |
3.9825 |
1.8122 |
2.6356 |
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Maximum atom distance is 4.7717Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
108.574 |
|
O2 |
S1 |
C4 |
108.574 |
|
C3 |
S1 |
C4 |
92.785 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
106.824 |
|
S1 |
C3 |
H7 |
105.760 |
|
S1 |
C3 |
H9 |
108.010 |
|
S1 |
C4 |
H6 |
106.824 |
|
S1 |
C4 |
H8 |
105.760 |
|
S1 |
C4 |
H10 |
108.010 |
|
H5 |
C3 |
H7 |
111.824 |
|
H5 |
C3 |
H9 |
112.612 |
|
H6 |
C4 |
H8 |
111.824 |
|
H6 |
C4 |
H10 |
112.612 |
|
H7 |
C3 |
H9 |
111.388 |
|
H8 |
C4 |
H10 |
111.388 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.