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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2612 |
0.4366 |
0.0000 |
|
0.0000 |
0.2284 |
0.4546 |
| O2 |
-1.1057 |
1.0814 |
0.0000 |
|
0.0000 |
1.5057 |
-0.3533 |
| C3 |
0.2612 |
-0.7960 |
1.3635 |
|
1.3635 |
-0.8119 |
-0.2065 |
| C4 |
0.2612 |
-0.7960 |
-1.3635 |
|
-1.3635 |
-0.8119 |
-0.2065 |
| H5 |
1.1867 |
-1.3857 |
1.3368 |
|
1.3368 |
-1.8060 |
0.2585 |
| H6 |
1.1867 |
-1.3857 |
-1.3368 |
|
-1.3368 |
-1.8060 |
0.2585 |
| H7 |
0.2053 |
-0.2234 |
2.2962 |
|
2.2962 |
-0.2986 |
0.0535 |
| H8 |
0.2053 |
-0.2234 |
-2.2962 |
|
-2.2962 |
-0.2986 |
0.0535 |
| H9 |
-0.6258 |
-1.4334 |
1.2573 |
|
1.2573 |
-0.8742 |
-1.2969 |
| H10 |
-0.6258 |
-1.4334 |
-1.2573 |
|
-1.2573 |
-0.8742 |
-1.2969 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5113 |
1.8380 |
1.8380 |
2.4422 |
2.4422 |
2.3898 |
2.3898 |
2.4216 |
2.4216 |
| O2 |
1.5113 |
| 2.6930 |
2.6930 |
3.6233 |
3.6233 |
2.9485 |
2.9485 |
2.8522 |
2.8522 |
| C3 |
1.8380 |
2.6930 |
| 2.7269 |
1.0977 |
2.9147 |
1.0959 |
3.7046 |
1.0974 |
2.8392 |
| C4 |
1.8380 |
2.6930 |
2.7269 |
| 2.9147 |
1.0977 |
3.7046 |
1.0959 |
2.8392 |
1.0974 |
| H5 |
2.4422 |
3.6233 |
1.0977 |
2.9147 |
| 2.6735 |
1.7985 |
3.9386 |
1.8148 |
3.1649 |
| H6 |
2.4422 |
3.6233 |
2.9147 |
1.0977 |
2.6735 |
| 3.9386 |
1.7985 |
3.1649 |
1.8148 |
| H7 |
2.3898 |
2.9485 |
1.0959 |
3.7046 |
1.7985 |
3.9386 |
| 4.5923 |
1.7983 |
3.8447 |
| H8 |
2.3898 |
2.9485 |
3.7046 |
1.0959 |
3.9386 |
1.7985 |
4.5923 |
| 3.8447 |
1.7983 |
| H9 |
2.4216 |
2.8522 |
1.0974 |
2.8392 |
1.8148 |
3.1649 |
1.7983 |
3.8447 |
| 2.5146 |
| H10 |
2.4216 |
2.8522 |
2.8392 |
1.0974 |
3.1649 |
1.8148 |
3.8447 |
1.7983 |
2.5146 |
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Maximum atom distance is 4.5923Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.624 |
|
O2 |
S1 |
C4 |
106.624 |
|
C3 |
S1 |
C4 |
95.771 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.010 |
|
S1 |
C3 |
H7 |
106.315 |
|
S1 |
C3 |
H9 |
108.526 |
|
S1 |
C4 |
H6 |
110.010 |
|
S1 |
C4 |
H8 |
106.315 |
|
S1 |
C4 |
H10 |
108.526 |
|
H5 |
C3 |
H7 |
110.145 |
|
H5 |
C3 |
H9 |
111.538 |
|
H6 |
C4 |
H8 |
110.145 |
|
H6 |
C4 |
H10 |
111.538 |
|
H7 |
C3 |
H9 |
110.158 |
|
H8 |
C4 |
H10 |
110.158 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.