|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SOCH3 (Dimethyl sulfoxide)
1A' CS
1910171554
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 INChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N
BLYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2700 |
0.4434 |
0.0000 |
|
0.2339 |
0.3767 |
0.2700 |
| O2 |
-1.1450 |
1.0966 |
0.0000 |
|
0.5785 |
0.9316 |
-1.1450 |
| C3 |
0.2700 |
-0.8099 |
1.3978 |
|
0.7603 |
-1.4254 |
0.2700 |
| C4 |
0.2700 |
-0.8099 |
-1.3978 |
|
-1.6147 |
0.0493 |
0.2700 |
| H5 |
1.2076 |
-1.3927 |
1.3662 |
|
0.4260 |
-1.9038 |
1.2076 |
| H6 |
1.2076 |
-1.3927 |
-1.3662 |
|
-1.8953 |
-0.4625 |
1.2076 |
| H7 |
0.2099 |
-0.2252 |
2.3299 |
|
1.8606 |
-1.4203 |
0.2099 |
| H8 |
0.2099 |
-0.2252 |
-2.3299 |
|
-2.0981 |
1.0377 |
0.2099 |
| H9 |
-0.6176 |
-1.4558 |
1.2877 |
|
0.3261 |
-1.9161 |
-0.6176 |
| H10 |
-0.6176 |
-1.4558 |
-1.2877 |
|
-1.8619 |
-0.5575 |
-0.6176 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5585 |
1.8774 |
1.8774 |
2.4732 |
2.4732 |
2.4246 |
2.4246 |
2.4602 |
2.4602 |
| O2 |
1.5585 |
| 2.7552 |
2.7552 |
3.6875 |
3.6875 |
3.0019 |
3.0019 |
2.9071 |
2.9071 |
| C3 |
1.8774 |
2.7552 |
| 2.7956 |
1.1044 |
2.9763 |
1.1020 |
3.7737 |
1.1032 |
2.9012 |
| C4 |
1.8774 |
2.7552 |
2.7956 |
| 2.9763 |
1.1044 |
3.7737 |
1.1020 |
2.9012 |
1.1032 |
| H5 |
2.4732 |
3.6875 |
1.1044 |
2.9763 |
| 2.7323 |
1.8131 |
4.0024 |
1.8279 |
3.2215 |
| H6 |
2.4732 |
3.6875 |
2.9763 |
1.1044 |
2.7323 |
| 4.0024 |
1.8131 |
3.2215 |
1.8279 |
| H7 |
2.4246 |
3.0019 |
1.1020 |
3.7737 |
1.8131 |
4.0024 |
| 4.6598 |
1.8125 |
3.9098 |
| H8 |
2.4246 |
3.0019 |
3.7737 |
1.1020 |
4.0024 |
1.8131 |
4.6598 |
| 3.9098 |
1.8125 |
| H9 |
2.4602 |
2.9071 |
1.1032 |
2.9012 |
1.8279 |
3.2215 |
1.8125 |
3.9098 |
| 2.5754 |
| H10 |
2.4602 |
2.9071 |
2.9012 |
1.1032 |
3.2215 |
1.8279 |
3.9098 |
1.8125 |
2.5754 |
|
Maximum atom distance is 4.6598Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.249 |
|
O2 |
S1 |
C4 |
106.249 |
|
C3 |
S1 |
C4 |
96.240 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.326 |
|
S1 |
C3 |
H7 |
105.993 |
|
S1 |
C3 |
H9 |
108.454 |
|
S1 |
C4 |
H6 |
109.326 |
|
S1 |
C4 |
H8 |
105.993 |
|
S1 |
C4 |
H10 |
108.454 |
|
H5 |
C3 |
H7 |
110.518 |
|
H5 |
C3 |
H9 |
111.791 |
|
H6 |
C4 |
H8 |
110.518 |
|
H6 |
C4 |
H10 |
111.791 |
|
H7 |
C3 |
H9 |
110.562 |
|
H8 |
C4 |
H10 |
110.562 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.