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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2559 |
0.4330 |
0.0000 |
|
0.2320 |
0.3656 |
0.2559 |
| O2 |
-1.0850 |
1.0904 |
0.0000 |
|
0.5843 |
0.9207 |
-1.0850 |
| C3 |
0.2559 |
-0.7956 |
1.3528 |
|
0.7159 |
-1.3967 |
0.2559 |
| C4 |
0.2559 |
-0.7956 |
-1.3528 |
|
-1.5686 |
0.0531 |
0.2559 |
| H5 |
1.1721 |
-1.3909 |
1.3138 |
|
0.3641 |
-1.8783 |
1.1721 |
| H6 |
1.1721 |
-1.3909 |
-1.3138 |
|
-1.8545 |
-0.4704 |
1.1721 |
| H7 |
0.2164 |
-0.2329 |
2.2873 |
|
1.8065 |
-1.4222 |
0.2164 |
| H8 |
0.2164 |
-0.2329 |
-2.2873 |
|
-2.0561 |
1.0289 |
0.2164 |
| H9 |
-0.6310 |
-1.4277 |
1.2600 |
|
0.2989 |
-1.8806 |
-0.6310 |
| H10 |
-0.6310 |
-1.4277 |
-1.2600 |
|
-1.8288 |
-0.5304 |
-0.6310 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.4935 |
1.8275 |
1.8275 |
2.4273 |
2.4273 |
2.3826 |
2.3826 |
2.4158 |
2.4158 |
| O2 |
1.4935 |
| 2.6806 |
2.6806 |
3.6025 |
3.6025 |
2.9457 |
2.9457 |
2.8522 |
2.8522 |
| C3 |
1.8275 |
2.6806 |
| 2.7057 |
1.0933 |
2.8818 |
1.0916 |
3.6836 |
1.0930 |
2.8307 |
| C4 |
1.8275 |
2.6806 |
2.7057 |
| 2.8818 |
1.0933 |
3.6836 |
1.0916 |
2.8307 |
1.0930 |
| H5 |
2.4273 |
3.6025 |
1.0933 |
2.8818 |
| 2.6276 |
1.7894 |
3.9016 |
1.8043 |
3.1428 |
| H6 |
2.4273 |
3.6025 |
2.8818 |
1.0933 |
2.6276 |
| 3.9016 |
1.7894 |
3.1428 |
1.8043 |
| H7 |
2.3826 |
2.9457 |
1.0916 |
3.6836 |
1.7894 |
3.9016 |
| 4.5747 |
1.7892 |
3.8379 |
| H8 |
2.3826 |
2.9457 |
3.6836 |
1.0916 |
3.9016 |
1.7894 |
4.5747 |
| 3.8379 |
1.7892 |
| H9 |
2.4158 |
2.8522 |
1.0930 |
2.8307 |
1.8043 |
3.1428 |
1.7892 |
3.8379 |
| 2.5200 |
| H10 |
2.4158 |
2.8522 |
2.8307 |
1.0930 |
3.1428 |
1.8043 |
3.8379 |
1.7892 |
2.5200 |
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Maximum atom distance is 4.5747Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
107.216 |
|
O2 |
S1 |
C4 |
107.216 |
|
C3 |
S1 |
C4 |
95.511 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.853 |
|
S1 |
C3 |
H7 |
106.688 |
|
S1 |
C3 |
H9 |
109.020 |
|
S1 |
C4 |
H6 |
109.853 |
|
S1 |
C4 |
H8 |
106.688 |
|
S1 |
C4 |
H10 |
109.020 |
|
H5 |
C3 |
H7 |
109.969 |
|
H5 |
C3 |
H9 |
111.231 |
|
H6 |
C4 |
H8 |
109.969 |
|
H6 |
C4 |
H10 |
111.231 |
|
H7 |
C3 |
H9 |
109.969 |
|
H8 |
C4 |
H10 |
109.969 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.