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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2667 |
0.4452 |
0.0000 |
|
0.0000 |
0.2326 |
0.4639 |
| O2 |
-1.1293 |
1.1020 |
0.0000 |
|
0.0000 |
1.5358 |
-0.3617 |
| C3 |
0.2667 |
-0.8137 |
1.3961 |
|
1.3961 |
-0.8297 |
-0.2115 |
| C4 |
0.2667 |
-0.8137 |
-1.3961 |
|
-1.3961 |
-0.8297 |
-0.2115 |
| H5 |
1.2035 |
-1.3840 |
1.3851 |
|
1.3851 |
-1.8136 |
0.2730 |
| H6 |
1.2035 |
-1.3840 |
-1.3851 |
|
-1.3851 |
-1.8136 |
0.2730 |
| H7 |
0.1845 |
-0.2363 |
2.3221 |
|
2.3221 |
-0.2984 |
0.0289 |
| H8 |
0.1845 |
-0.2363 |
-2.3221 |
|
-2.3221 |
-0.2984 |
0.0289 |
| H9 |
-0.6047 |
-1.4670 |
1.2785 |
|
1.2785 |
-0.9135 |
-1.2974 |
| H10 |
-0.6047 |
-1.4670 |
-1.2785 |
|
-1.2785 |
-0.9135 |
-1.2974 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5428 |
1.8799 |
1.8799 |
2.4783 |
2.4783 |
2.4215 |
2.4215 |
2.4597 |
2.4597 |
| O2 |
1.5428 |
| 2.7509 |
2.7509 |
3.6797 |
3.6797 |
2.9849 |
2.9849 |
2.9170 |
2.9170 |
| C3 |
1.8799 |
2.7509 |
| 2.7922 |
1.0968 |
2.9896 |
1.0944 |
3.7637 |
1.0954 |
2.8878 |
| C4 |
1.8799 |
2.7509 |
2.7922 |
| 2.9896 |
1.0968 |
3.7637 |
1.0944 |
2.8878 |
1.0954 |
| H5 |
2.4783 |
3.6797 |
1.0968 |
2.9896 |
| 2.7702 |
1.7982 |
4.0123 |
1.8132 |
3.2204 |
| H6 |
2.4783 |
3.6797 |
2.9896 |
1.0968 |
2.7702 |
| 4.0123 |
1.7982 |
3.2204 |
1.8132 |
| H7 |
2.4215 |
2.9849 |
1.0944 |
3.7637 |
1.7982 |
4.0123 |
| 4.6443 |
1.7963 |
3.8861 |
| H8 |
2.4215 |
2.9849 |
3.7637 |
1.0944 |
4.0123 |
1.7982 |
4.6443 |
| 3.8861 |
1.7963 |
| H9 |
2.4597 |
2.9170 |
1.0954 |
2.8878 |
1.8132 |
3.2204 |
1.7963 |
3.8861 |
| 2.5569 |
| H10 |
2.4597 |
2.9170 |
2.8878 |
1.0954 |
3.2204 |
1.8132 |
3.8861 |
1.7963 |
2.5569 |
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Maximum atom distance is 4.6443Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.565 |
|
O2 |
S1 |
C4 |
106.565 |
|
C3 |
S1 |
C4 |
95.919 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.921 |
|
S1 |
C3 |
H7 |
105.968 |
|
S1 |
C3 |
H9 |
108.638 |
|
S1 |
C4 |
H6 |
109.921 |
|
S1 |
C4 |
H8 |
105.968 |
|
S1 |
C4 |
H10 |
108.638 |
|
H5 |
C3 |
H7 |
110.304 |
|
H5 |
C3 |
H9 |
111.610 |
|
H6 |
C4 |
H8 |
110.304 |
|
H6 |
C4 |
H10 |
111.610 |
|
H7 |
C3 |
H9 |
110.230 |
|
H8 |
C4 |
H10 |
110.230 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.