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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
PBEPBE/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2583 |
0.4355 |
0.0000 |
|
0.2379 |
0.0000 |
0.4470 |
O2 |
-1.0959 |
1.1272 |
0.0000 |
|
1.5325 |
0.0000 |
-0.3506 |
C3 |
0.2583 |
-0.8123 |
1.3625 |
|
-0.8282 |
1.3625 |
-0.2014 |
C4 |
0.2583 |
-0.8123 |
-1.3625 |
|
-0.8282 |
-1.3625 |
-0.2014 |
H5 |
1.1851 |
-1.4081 |
1.3257 |
|
-1.8189 |
1.3257 |
0.2808 |
H6 |
1.1851 |
-1.4081 |
-1.3257 |
|
-1.8189 |
-1.3257 |
0.2808 |
H7 |
0.2123 |
-0.2527 |
2.3091 |
|
-0.3262 |
2.3091 |
0.0501 |
H8 |
0.2123 |
-0.2527 |
-2.3091 |
|
-0.3262 |
-2.3091 |
0.0501 |
H9 |
-0.6300 |
-1.4585 |
1.2716 |
|
-0.9188 |
1.2716 |
-1.2962 |
H10 |
-0.6300 |
-1.4585 |
-1.2716 |
|
-0.9188 |
-1.2716 |
-1.2962 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.5206 |
1.8475 |
1.8475 |
2.4527 |
2.4527 |
2.4099 |
2.4099 |
2.4482 |
2.4482 |
O2 |
1.5206 |
| 2.7298 |
2.7298 |
3.6590 |
3.6590 |
2.9913 |
2.9913 |
2.9189 |
2.9189 |
C3 |
1.8475 |
2.7298 |
| 2.7249 |
1.1024 |
2.9052 |
1.1007 |
3.7143 |
1.1022 |
2.8539 |
C4 |
1.8475 |
2.7298 |
2.7249 |
| 2.9052 |
1.1024 |
3.7143 |
1.1007 |
2.8539 |
1.1022 |
H5 |
2.4527 |
3.6590 |
1.1024 |
2.9052 |
| 2.6513 |
1.8024 |
3.9361 |
1.8166 |
3.1691 |
H6 |
2.4527 |
3.6590 |
2.9052 |
1.1024 |
2.6513 |
| 3.9361 |
1.8024 |
3.1691 |
1.8166 |
H7 |
2.4099 |
2.9913 |
1.1007 |
3.7143 |
1.8024 |
3.9361 |
| 4.6183 |
1.8000 |
3.8711 |
H8 |
2.4099 |
2.9913 |
3.7143 |
1.1007 |
3.9361 |
1.8024 |
4.6183 |
| 3.8711 |
1.8000 |
H9 |
2.4482 |
2.9189 |
1.1022 |
2.8539 |
1.8166 |
3.1691 |
1.8000 |
3.8711 |
| 2.5432 |
H10 |
2.4482 |
2.9189 |
2.8539 |
1.1022 |
3.1691 |
1.8166 |
3.8711 |
1.8000 |
2.5432 |
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Maximum atom distance is 4.6183Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
107.891 |
|
O2 |
S1 |
C4 |
107.891 |
C3 |
S1 |
C4 |
95.029 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
109.902 |
|
S1 |
C3 |
H7 |
106.910 |
S1 |
C3 |
H9 |
109.584 |
|
S1 |
C4 |
H6 |
109.902 |
S1 |
C4 |
H8 |
106.910 |
|
S1 |
C4 |
H10 |
109.584 |
H5 |
C3 |
H7 |
109.792 |
|
H5 |
C3 |
H9 |
110.970 |
H6 |
C4 |
H8 |
109.792 |
|
H6 |
C4 |
H10 |
110.970 |
H7 |
C3 |
H9 |
109.594 |
|
H8 |
C4 |
H10 |
109.594 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.