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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
B2PLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2541 |
0.4306 |
0.0000 |
|
0.1365 |
0.2143 |
0.4306 |
| O2 |
-1.0787 |
1.1511 |
0.0000 |
|
-0.5793 |
-0.9099 |
1.1511 |
| C3 |
0.2541 |
-0.8165 |
1.3417 |
|
1.2682 |
-0.5063 |
-0.8165 |
| C4 |
0.2541 |
-0.8165 |
-1.3417 |
|
-0.9953 |
0.9349 |
-0.8165 |
| H5 |
1.1666 |
-1.4153 |
1.2891 |
|
1.7139 |
0.2917 |
-1.4153 |
| H6 |
1.1666 |
-1.4153 |
-1.2891 |
|
-0.4609 |
1.6764 |
-1.4153 |
| H7 |
0.2207 |
-0.2797 |
2.2918 |
|
2.0518 |
-1.0447 |
-0.2797 |
| H8 |
0.2207 |
-0.2797 |
-2.2918 |
|
-1.8147 |
1.4171 |
-0.2797 |
| H9 |
-0.6296 |
-1.4545 |
1.2586 |
|
0.7235 |
-1.2071 |
-1.4545 |
| H10 |
-0.6296 |
-1.4545 |
-1.2586 |
|
-1.3998 |
0.1448 |
-1.4545 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5151 |
1.8318 |
1.8318 |
2.4293 |
2.4293 |
2.3996 |
2.3996 |
2.4328 |
2.4328 |
| O2 |
1.5151 |
| 2.7291 |
2.7291 |
3.6454 |
3.6454 |
2.9980 |
2.9980 |
2.9283 |
2.9283 |
| C3 |
1.8318 |
2.7291 |
| 2.6834 |
1.0927 |
2.8482 |
1.0918 |
3.6731 |
1.0931 |
2.8195 |
| C4 |
1.8318 |
2.7291 |
2.6834 |
| 2.8482 |
1.0927 |
3.6731 |
1.0918 |
2.8195 |
1.0931 |
| H5 |
2.4293 |
3.6454 |
1.0927 |
2.8482 |
| 2.5782 |
1.7860 |
3.8739 |
1.7969 |
3.1175 |
| H6 |
2.4293 |
3.6454 |
2.8482 |
1.0927 |
2.5782 |
| 3.8739 |
1.7860 |
3.1175 |
1.7969 |
| H7 |
2.3996 |
2.9980 |
1.0918 |
3.6731 |
1.7860 |
3.8739 |
| 4.5837 |
1.7807 |
3.8352 |
| H8 |
2.3996 |
2.9980 |
3.6731 |
1.0918 |
3.8739 |
1.7860 |
4.5837 |
| 3.8352 |
1.7807 |
| H9 |
2.4328 |
2.9283 |
1.0931 |
2.8195 |
1.7969 |
3.1175 |
1.7807 |
3.8352 |
| 2.5172 |
| H10 |
2.4328 |
2.9283 |
2.8195 |
1.0931 |
3.1175 |
1.7969 |
3.8352 |
1.7807 |
2.5172 |
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Maximum atom distance is 4.5837Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
108.891 |
|
O2 |
S1 |
C4 |
108.891 |
|
C3 |
S1 |
C4 |
94.186 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.743 |
|
S1 |
C3 |
H7 |
107.617 |
|
S1 |
C3 |
H9 |
109.978 |
|
S1 |
C4 |
H6 |
109.743 |
|
S1 |
C4 |
H8 |
107.617 |
|
S1 |
C4 |
H10 |
109.978 |
|
H5 |
C3 |
H7 |
109.686 |
|
H5 |
C3 |
H9 |
110.589 |
|
H6 |
C4 |
H8 |
109.686 |
|
H6 |
C4 |
H10 |
110.589 |
|
H7 |
C3 |
H9 |
109.172 |
|
H8 |
C4 |
H10 |
109.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.