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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/CEP-121G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2668 |
0.4328 |
0.0000 |
|
0.0000 |
0.2137 |
0.4613 |
O2 |
-1.1262 |
1.0708 |
0.0000 |
|
0.0000 |
1.5144 |
-0.3484 |
C3 |
0.2668 |
-0.7873 |
1.3591 |
|
1.3591 |
-0.8038 |
-0.2119 |
C4 |
0.2668 |
-0.7873 |
-1.3591 |
|
-1.3591 |
-0.8038 |
-0.2119 |
H5 |
1.1820 |
-1.3873 |
1.3367 |
|
1.3367 |
-1.8092 |
0.2202 |
H6 |
1.1820 |
-1.3873 |
-1.3367 |
|
-1.3367 |
-1.8092 |
0.2202 |
H7 |
0.2121 |
-0.2213 |
2.2917 |
|
2.2917 |
-0.3016 |
0.0548 |
H8 |
0.2121 |
-0.2213 |
-2.2917 |
|
-2.2917 |
-0.3016 |
0.0548 |
H9 |
-0.6245 |
-1.4129 |
1.2540 |
|
1.2540 |
-0.8337 |
-1.3005 |
H10 |
-0.6245 |
-1.4129 |
-1.2540 |
|
-1.2540 |
-0.8337 |
-1.3005 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.5322 |
1.8264 |
1.8264 |
2.4366 |
2.4366 |
2.3839 |
2.3839 |
2.4028 |
2.4028 |
O2 |
1.5322 |
| 2.6907 |
2.6907 |
3.6272 |
3.6272 |
2.9517 |
2.9517 |
2.8271 |
2.8271 |
C3 |
1.8264 |
2.6907 |
| 2.7182 |
1.0946 |
2.9095 |
1.0923 |
3.6949 |
1.0940 |
2.8309 |
C4 |
1.8264 |
2.6907 |
2.7182 |
| 2.9095 |
1.0946 |
3.6949 |
1.0923 |
2.8309 |
1.0940 |
H5 |
2.4366 |
3.6272 |
1.0946 |
2.9095 |
| 2.6735 |
1.7923 |
3.9327 |
1.8086 |
3.1585 |
H6 |
2.4366 |
3.6272 |
2.9095 |
1.0946 |
2.6735 |
| 3.9327 |
1.7923 |
3.1585 |
1.8086 |
H7 |
2.3839 |
2.9517 |
1.0923 |
3.6949 |
1.7923 |
3.9327 |
| 4.5835 |
1.7879 |
3.8330 |
H8 |
2.3839 |
2.9517 |
3.6949 |
1.0923 |
3.9327 |
1.7923 |
4.5835 |
| 3.8330 |
1.7879 |
H9 |
2.4028 |
2.8271 |
1.0940 |
2.8309 |
1.8086 |
3.1585 |
1.7879 |
3.8330 |
| 2.5080 |
H10 |
2.4028 |
2.8271 |
2.8309 |
1.0940 |
3.1585 |
1.8086 |
3.8330 |
1.7879 |
2.5080 |
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Maximum atom distance is 4.5835Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
106.150 |
|
O2 |
S1 |
C4 |
106.150 |
C3 |
S1 |
C4 |
96.170 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
110.547 |
|
S1 |
C3 |
H7 |
106.811 |
S1 |
C3 |
H9 |
108.089 |
|
S1 |
C4 |
H6 |
110.547 |
S1 |
C4 |
H8 |
106.811 |
|
S1 |
C4 |
H10 |
108.089 |
H5 |
C3 |
H7 |
110.082 |
|
H5 |
C3 |
H9 |
111.458 |
H6 |
C4 |
H8 |
110.082 |
|
H6 |
C4 |
H10 |
111.458 |
H7 |
C3 |
H9 |
109.725 |
|
H8 |
C4 |
H10 |
109.725 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.