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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2520 |
0.4255 |
0.0000 |
|
0.1358 |
0.2122 |
0.4255 |
| O2 |
-1.0700 |
1.1603 |
0.0000 |
|
-0.5769 |
-0.9012 |
1.1603 |
| C3 |
0.2520 |
-0.8157 |
1.3372 |
|
1.2621 |
-0.5087 |
-0.8157 |
| C4 |
0.2520 |
-0.8157 |
-1.3372 |
|
-0.9904 |
0.9331 |
-0.8157 |
| H5 |
1.1630 |
-1.4194 |
1.2793 |
|
1.7045 |
0.2898 |
-1.4194 |
| H6 |
1.1630 |
-1.4194 |
-1.2793 |
|
-0.4505 |
1.6692 |
-1.4194 |
| H7 |
0.2253 |
-0.2797 |
2.2905 |
|
2.0506 |
-1.0451 |
-0.2797 |
| H8 |
0.2253 |
-0.2797 |
-2.2905 |
|
-1.8076 |
1.4246 |
-0.2797 |
| H9 |
-0.6357 |
-1.4526 |
1.2592 |
|
0.7179 |
-1.2142 |
-1.4526 |
| H10 |
-0.6357 |
-1.4526 |
-1.2592 |
|
-1.4033 |
0.1435 |
-1.4526 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5125 |
1.8245 |
1.8245 |
2.4229 |
2.4229 |
2.3968 |
2.3968 |
2.4292 |
2.4292 |
| O2 |
1.5125 |
| 2.7277 |
2.7277 |
3.6439 |
3.6439 |
2.9997 |
2.9997 |
2.9328 |
2.9328 |
| C3 |
1.8245 |
2.7277 |
| 2.6745 |
1.0944 |
2.8356 |
1.0939 |
3.6672 |
1.0953 |
2.8170 |
| C4 |
1.8245 |
2.7277 |
2.6745 |
| 2.8356 |
1.0944 |
3.6672 |
1.0939 |
2.8170 |
1.0953 |
| H5 |
2.4229 |
3.6439 |
1.0944 |
2.8356 |
| 2.5586 |
1.7890 |
3.8628 |
1.7990 |
3.1113 |
| H6 |
2.4229 |
3.6439 |
2.8356 |
1.0944 |
2.5586 |
| 3.8628 |
1.7890 |
3.1113 |
1.7990 |
| H7 |
2.3968 |
2.9997 |
1.0939 |
3.6672 |
1.7890 |
3.8628 |
| 4.5810 |
1.7834 |
3.8363 |
| H8 |
2.3968 |
2.9997 |
3.6672 |
1.0939 |
3.8628 |
1.7890 |
4.5810 |
| 3.8363 |
1.7834 |
| H9 |
2.4292 |
2.9328 |
1.0953 |
2.8170 |
1.7990 |
3.1113 |
1.7834 |
3.8363 |
| 2.5185 |
| H10 |
2.4292 |
2.9328 |
2.8170 |
1.0953 |
3.1113 |
1.7990 |
3.8363 |
1.7834 |
2.5185 |
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Maximum atom distance is 4.5810Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
109.299 |
|
O2 |
S1 |
C4 |
109.299 |
|
C3 |
S1 |
C4 |
94.267 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.663 |
|
S1 |
C3 |
H7 |
107.781 |
|
S1 |
C3 |
H9 |
110.085 |
|
S1 |
C4 |
H6 |
109.663 |
|
S1 |
C4 |
H8 |
107.781 |
|
S1 |
C4 |
H10 |
110.085 |
|
H5 |
C3 |
H7 |
109.673 |
|
H5 |
C3 |
H9 |
110.488 |
|
H6 |
C4 |
H8 |
109.673 |
|
H6 |
C4 |
H10 |
110.488 |
|
H7 |
C3 |
H9 |
109.102 |
|
H8 |
C4 |
H10 |
109.102 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.