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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2650 |
0.4420 |
0.0000 |
|
0.2744 |
0.3466 |
0.2650 |
| O2 |
-1.1217 |
1.0896 |
0.0000 |
|
0.6763 |
0.8542 |
-1.1217 |
| C3 |
0.2650 |
-0.8033 |
1.3789 |
|
0.5825 |
-1.4857 |
0.2650 |
| C4 |
0.2650 |
-0.8033 |
-1.3789 |
|
-1.5797 |
0.2262 |
0.2650 |
| H5 |
1.1999 |
-1.3896 |
1.3649 |
|
0.2076 |
-1.9367 |
1.1999 |
| H6 |
1.1999 |
-1.3896 |
-1.3649 |
|
-1.9327 |
-0.2422 |
1.1999 |
| H7 |
0.1945 |
-0.2301 |
2.3160 |
|
1.6730 |
-1.6180 |
0.1945 |
| H8 |
0.1945 |
-0.2301 |
-2.3160 |
|
-1.9586 |
1.2573 |
0.1945 |
| H9 |
-0.6171 |
-1.4553 |
1.2726 |
|
0.0944 |
-1.9310 |
-0.6171 |
| H10 |
-0.6171 |
-1.4553 |
-1.2726 |
|
-1.9011 |
-0.3510 |
-0.6171 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5304 |
1.8580 |
1.8580 |
2.4682 |
2.4682 |
2.4126 |
2.4126 |
2.4490 |
2.4490 |
| O2 |
1.5304 |
| 2.7216 |
2.7216 |
3.6605 |
3.6605 |
2.9728 |
2.9728 |
2.8897 |
2.8897 |
| C3 |
1.8580 |
2.7216 |
| 2.7579 |
1.1037 |
2.9575 |
1.1007 |
3.7398 |
1.1021 |
2.8695 |
| C4 |
1.8580 |
2.7216 |
2.7579 |
| 2.9575 |
1.1037 |
3.7398 |
1.1007 |
2.8695 |
1.1021 |
| H5 |
2.4682 |
3.6605 |
1.1037 |
2.9575 |
| 2.7298 |
1.8055 |
3.9881 |
1.8206 |
3.2036 |
| H6 |
2.4682 |
3.6605 |
2.9575 |
1.1037 |
2.7298 |
| 3.9881 |
1.8055 |
3.2036 |
1.8206 |
| H7 |
2.4126 |
2.9728 |
1.1007 |
3.7398 |
1.8055 |
3.9881 |
| 4.6321 |
1.8024 |
3.8779 |
| H8 |
2.4126 |
2.9728 |
3.7398 |
1.1007 |
3.9881 |
1.8055 |
4.6321 |
| 3.8779 |
1.8024 |
| H9 |
2.4490 |
2.8897 |
1.1021 |
2.8695 |
1.8206 |
3.2036 |
1.8024 |
3.8779 |
| 2.5453 |
| H10 |
2.4490 |
2.8897 |
2.8695 |
1.1021 |
3.2036 |
1.8206 |
3.8779 |
1.8024 |
2.5453 |
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Maximum atom distance is 4.6321Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.474 |
|
O2 |
S1 |
C4 |
106.474 |
|
C3 |
S1 |
C4 |
95.831 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.280 |
|
S1 |
C3 |
H7 |
106.429 |
|
S1 |
C3 |
H9 |
108.962 |
|
S1 |
C4 |
H6 |
110.280 |
|
S1 |
C4 |
H8 |
106.429 |
|
S1 |
C4 |
H10 |
108.962 |
|
H5 |
C3 |
H7 |
109.981 |
|
H5 |
C3 |
H9 |
111.256 |
|
H6 |
C4 |
H8 |
109.981 |
|
H6 |
C4 |
H10 |
111.256 |
|
H7 |
C3 |
H9 |
109.812 |
|
H8 |
C4 |
H10 |
109.812 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.