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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
M06-2X/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2627 |
0.4353 |
0.0000 |
|
0.0000 |
0.2201 |
0.4583 |
| O2 |
-1.1077 |
1.0483 |
0.0000 |
|
0.0000 |
1.4840 |
-0.3518 |
| C3 |
0.2627 |
-0.7794 |
1.3476 |
|
1.3476 |
-0.7959 |
-0.2076 |
| C4 |
0.2627 |
-0.7794 |
-1.3476 |
|
-1.3476 |
-0.7959 |
-0.2076 |
| H5 |
1.1667 |
-1.3878 |
1.3182 |
|
1.3182 |
-1.8003 |
0.2150 |
| H6 |
1.1667 |
-1.3878 |
-1.3182 |
|
-1.3182 |
-1.8003 |
0.2150 |
| H7 |
0.2204 |
-0.2192 |
2.2802 |
|
2.2802 |
-0.3042 |
0.0642 |
| H8 |
0.2204 |
-0.2192 |
-2.2802 |
|
-2.2802 |
-0.3042 |
0.0642 |
| H9 |
-0.6339 |
-1.3921 |
1.2505 |
|
1.2505 |
-0.8168 |
-1.2933 |
| H10 |
-0.6339 |
-1.3921 |
-1.2505 |
|
-1.2505 |
-0.8168 |
-1.2933 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5013 |
1.8143 |
1.8143 |
2.4246 |
2.4246 |
2.3726 |
2.3726 |
2.3889 |
2.3889 |
| O2 |
1.5013 |
| 2.6523 |
2.6523 |
3.5841 |
3.5841 |
2.9275 |
2.9275 |
2.7828 |
2.7828 |
| C3 |
1.8143 |
2.6523 |
| 2.6952 |
1.0901 |
2.8799 |
1.0887 |
3.6710 |
1.0903 |
2.8159 |
| C4 |
1.8143 |
2.6523 |
2.6952 |
| 2.8799 |
1.0901 |
3.6710 |
1.0887 |
2.8159 |
1.0903 |
| H5 |
2.4246 |
3.5841 |
1.0901 |
2.8799 |
| 2.6363 |
1.7851 |
3.8999 |
1.8019 |
3.1369 |
| H6 |
2.4246 |
3.5841 |
2.8799 |
1.0901 |
2.6363 |
| 3.8999 |
1.7851 |
3.1369 |
1.8019 |
| H7 |
2.3726 |
2.9275 |
1.0887 |
3.6710 |
1.7851 |
3.8999 |
| 4.5604 |
1.7793 |
3.8172 |
| H8 |
2.3726 |
2.9275 |
3.6710 |
1.0887 |
3.8999 |
1.7851 |
4.5604 |
| 3.8172 |
1.7793 |
| H9 |
2.3889 |
2.7828 |
1.0903 |
2.8159 |
1.8019 |
3.1369 |
1.7793 |
3.8172 |
| 2.5009 |
| H10 |
2.3889 |
2.7828 |
2.8159 |
1.0903 |
3.1369 |
1.8019 |
3.8172 |
1.7793 |
2.5009 |
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Maximum atom distance is 4.5604Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
105.867 |
|
O2 |
S1 |
C4 |
105.867 |
|
C3 |
S1 |
C4 |
95.940 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.709 |
|
S1 |
C3 |
H7 |
106.964 |
|
S1 |
C3 |
H9 |
108.062 |
|
S1 |
C4 |
H6 |
110.709 |
|
S1 |
C4 |
H8 |
106.964 |
|
S1 |
C4 |
H10 |
108.062 |
|
H5 |
C3 |
H7 |
110.030 |
|
H5 |
C3 |
H9 |
111.465 |
|
H6 |
C4 |
H8 |
110.030 |
|
H6 |
C4 |
H10 |
111.465 |
|
H7 |
C3 |
H9 |
109.485 |
|
H8 |
C4 |
H10 |
109.485 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.