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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| S1 |
0.2583 |
0.4234 |
0.0000 |
| O2 |
-1.0935 |
1.0960 |
0.0000 |
| C3 |
0.2583 |
-0.7878 |
1.3400 |
| C4 |
0.2583 |
-0.7878 |
-1.3400 |
| H5 |
1.1684 |
-1.3916 |
1.3049 |
| H6 |
1.1684 |
-1.3916 |
-1.3049 |
| H7 |
0.2194 |
-0.2346 |
2.2797 |
| H8 |
0.2194 |
-0.2346 |
-2.2797 |
| H9 |
-0.6304 |
-1.4181 |
1.2562 |
| H10 |
-0.6304 |
-1.4181 |
-1.2562 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5099 |
1.8062 |
1.8062 |
2.4135 |
2.4135 |
2.3730 |
2.3730 |
2.3997 |
2.3997 |
| O2 |
1.5099 |
| 2.6780 |
2.6780 |
3.6065 |
3.6065 |
2.9481 |
2.9481 |
2.8484 |
2.8484 |
| C3 |
1.8062 |
2.6780 |
| 2.6800 |
1.0927 |
2.8615 |
1.0911 |
3.6619 |
1.0927 |
2.8155 |
| C4 |
1.8062 |
2.6780 |
2.6800 |
| 2.8615 |
1.0927 |
3.6619 |
1.0911 |
2.8155 |
1.0927 |
| H5 |
2.4135 |
3.6065 |
1.0927 |
2.8615 |
| 2.6098 |
1.7858 |
3.8843 |
1.7996 |
3.1297 |
| H6 |
2.4135 |
3.6065 |
2.8615 |
1.0927 |
2.6098 |
| 3.8843 |
1.7858 |
3.1297 |
1.7996 |
| H7 |
2.3730 |
2.9481 |
1.0911 |
3.6619 |
1.7858 |
3.8843 |
| 4.5593 |
1.7805 |
3.8242 |
| H8 |
2.3730 |
2.9481 |
3.6619 |
1.0911 |
3.8843 |
1.7858 |
4.5593 |
| 3.8242 |
1.7805 |
| H9 |
2.3997 |
2.8484 |
1.0927 |
2.8155 |
1.7996 |
3.1297 |
1.7805 |
3.8242 |
| 2.5123 |
| H10 |
2.3997 |
2.8484 |
2.8155 |
1.0927 |
3.1297 |
1.7996 |
3.8242 |
1.7805 |
2.5123 |
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Maximum atom distance is 4.5593Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.