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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
HSEh1PBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2530 |
0.4281 |
0.0000 |
|
0.2299 |
0.3611 |
0.2530 |
| O2 |
-1.0740 |
1.1388 |
0.0000 |
|
0.6116 |
0.9606 |
-1.0740 |
| C3 |
0.2530 |
-0.8084 |
1.3326 |
|
0.6899 |
-1.3976 |
0.2530 |
| C4 |
0.2530 |
-0.8084 |
-1.3326 |
|
-1.5583 |
0.0338 |
0.2530 |
| H5 |
1.1692 |
-1.4062 |
1.2877 |
|
0.3310 |
-1.8777 |
1.1692 |
| H6 |
1.1692 |
-1.4062 |
-1.2877 |
|
-1.8414 |
-0.4946 |
1.1692 |
| H7 |
0.2139 |
-0.2717 |
2.2851 |
|
1.7816 |
-1.4565 |
0.2139 |
| H8 |
0.2139 |
-0.2717 |
-2.2851 |
|
-2.0735 |
0.9980 |
0.2139 |
| H9 |
-0.6296 |
-1.4516 |
1.2494 |
|
0.2743 |
-1.8955 |
-0.6296 |
| H10 |
-0.6296 |
-1.4516 |
-1.2494 |
|
-1.8335 |
-0.5535 |
-0.6296 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5054 |
1.8179 |
1.8179 |
2.4211 |
2.4211 |
2.3902 |
2.3902 |
2.4235 |
2.4235 |
| O2 |
1.5054 |
| 2.7072 |
2.7072 |
3.6287 |
3.6287 |
2.9783 |
2.9783 |
2.9101 |
2.9101 |
| C3 |
1.8179 |
2.7072 |
| 2.6652 |
1.0948 |
2.8395 |
1.0940 |
3.6575 |
1.0953 |
2.8035 |
| C4 |
1.8179 |
2.7072 |
2.6652 |
| 2.8395 |
1.0948 |
3.6575 |
1.0940 |
2.8035 |
1.0953 |
| H5 |
2.4211 |
3.6287 |
1.0948 |
2.8395 |
| 2.5754 |
1.7872 |
3.8684 |
1.7997 |
3.1104 |
| H6 |
2.4211 |
3.6287 |
2.8395 |
1.0948 |
2.5754 |
| 3.8684 |
1.7872 |
3.1104 |
1.7997 |
| H7 |
2.3902 |
2.9783 |
1.0940 |
3.6575 |
1.7872 |
3.8684 |
| 4.5703 |
1.7822 |
3.8205 |
| H8 |
2.3902 |
2.9783 |
3.6575 |
1.0940 |
3.8684 |
1.7872 |
4.5703 |
| 3.8205 |
1.7822 |
| H9 |
2.4235 |
2.9101 |
1.0953 |
2.8035 |
1.7997 |
3.1104 |
1.7822 |
3.8205 |
| 2.4988 |
| H10 |
2.4235 |
2.9101 |
2.8035 |
1.0953 |
3.1104 |
1.7997 |
3.8205 |
1.7822 |
2.4988 |
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Maximum atom distance is 4.5703Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
108.731 |
|
O2 |
S1 |
C4 |
108.731 |
|
C3 |
S1 |
C4 |
94.284 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.957 |
|
S1 |
C3 |
H7 |
107.733 |
|
S1 |
C3 |
H9 |
110.105 |
|
S1 |
C4 |
H6 |
109.957 |
|
S1 |
C4 |
H8 |
107.733 |
|
S1 |
C4 |
H10 |
110.105 |
|
H5 |
C3 |
H7 |
109.479 |
|
H5 |
C3 |
H9 |
110.522 |
|
H6 |
C4 |
H8 |
109.479 |
|
H6 |
C4 |
H10 |
110.522 |
|
H7 |
C3 |
H9 |
108.989 |
|
H8 |
C4 |
H10 |
108.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.