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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| S1 |
0.2551 |
0.4312 |
0.0000 |
| O2 |
-1.0819 |
1.0890 |
0.0000 |
| C3 |
0.2551 |
-0.7935 |
1.3579 |
| C4 |
0.2551 |
-0.7935 |
-1.3579 |
| H5 |
1.1720 |
-1.3876 |
1.3232 |
| H6 |
1.1720 |
-1.3876 |
-1.3232 |
| H7 |
0.2144 |
-0.2283 |
2.2906 |
| H8 |
0.2144 |
-0.2283 |
-2.2906 |
| H9 |
-0.6300 |
-1.4284 |
1.2697 |
| H10 |
-0.6300 |
-1.4284 |
-1.2697 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.4901 |
1.8286 |
1.8286 |
2.4289 |
2.4289 |
2.3840 |
2.3840 |
2.4194 |
2.4194 |
| O2 |
1.4901 |
| 2.6787 |
2.6787 |
3.6006 |
3.6006 |
2.9433 |
2.9433 |
2.8554 |
2.8554 |
| C3 |
1.8286 |
2.6787 |
| 2.7157 |
1.0931 |
2.8951 |
1.0914 |
3.6923 |
1.0928 |
2.8444 |
| C4 |
1.8286 |
2.6787 |
2.7157 |
| 2.8951 |
1.0931 |
3.6923 |
1.0914 |
2.8444 |
1.0928 |
| H5 |
2.4289 |
3.6006 |
1.0931 |
2.8951 |
| 2.6464 |
1.7880 |
3.9142 |
1.8032 |
3.1578 |
| H6 |
2.4289 |
3.6006 |
2.8951 |
1.0931 |
2.6464 |
| 3.9142 |
1.7880 |
3.1578 |
1.8032 |
| H7 |
2.3840 |
2.9433 |
1.0914 |
3.6923 |
1.7880 |
3.9142 |
| 4.5813 |
1.7877 |
3.8509 |
| H8 |
2.3840 |
2.9433 |
3.6923 |
1.0914 |
3.9142 |
1.7880 |
4.5813 |
| 3.8509 |
1.7877 |
| H9 |
2.4194 |
2.8554 |
1.0928 |
2.8444 |
1.8032 |
3.1578 |
1.7877 |
3.8509 |
| 2.5393 |
| H10 |
2.4194 |
2.8554 |
2.8444 |
1.0928 |
3.1578 |
1.8032 |
3.8509 |
1.7877 |
2.5393 |
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Maximum atom distance is 4.5813Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.