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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2563 |
0.4304 |
0.0000 |
|
0.1394 |
0.2151 |
0.4304 |
| O2 |
-1.0848 |
1.0772 |
0.0000 |
|
-0.5900 |
-0.9103 |
1.0772 |
| C3 |
0.2563 |
-0.7866 |
1.3319 |
|
1.2571 |
-0.5092 |
-0.7866 |
| C4 |
0.2563 |
-0.7866 |
-1.3319 |
|
-0.9783 |
0.9395 |
-0.7866 |
| H5 |
1.1677 |
-1.3848 |
1.2945 |
|
1.7214 |
0.2759 |
-1.3848 |
| H6 |
1.1677 |
-1.3848 |
-1.2945 |
|
-0.4513 |
1.6839 |
-1.3848 |
| H7 |
0.2138 |
-0.2340 |
2.2699 |
|
2.0211 |
-1.0551 |
-0.2340 |
| H8 |
0.2138 |
-0.2340 |
-2.2699 |
|
-1.7886 |
1.4139 |
-0.2340 |
| H9 |
-0.6312 |
-1.4135 |
1.2339 |
|
0.6922 |
-1.2008 |
-1.4135 |
| H10 |
-0.6312 |
-1.4135 |
-1.2339 |
|
-1.3788 |
0.1414 |
-1.4135 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.4889 |
1.8042 |
1.8042 |
2.4086 |
2.4086 |
2.3655 |
2.3655 |
2.3896 |
2.3896 |
| O2 |
1.4889 |
| 2.6545 |
2.6545 |
3.5792 |
3.5792 |
2.9254 |
2.9254 |
2.8164 |
2.8164 |
| C3 |
1.8042 |
2.6545 |
| 2.6638 |
1.0908 |
2.8437 |
1.0895 |
3.6442 |
1.0910 |
2.7864 |
| C4 |
1.8042 |
2.6545 |
2.6638 |
| 2.8437 |
1.0908 |
3.6442 |
1.0895 |
2.7864 |
1.0910 |
| H5 |
2.4086 |
3.5792 |
1.0908 |
2.8437 |
| 2.5891 |
1.7848 |
3.8651 |
1.8001 |
3.1032 |
| H6 |
2.4086 |
3.5792 |
2.8437 |
1.0908 |
2.5891 |
| 3.8651 |
1.7848 |
3.1032 |
1.8001 |
| H7 |
2.3655 |
2.9254 |
1.0895 |
3.6442 |
1.7848 |
3.8651 |
| 4.5398 |
1.7828 |
3.7924 |
| H8 |
2.3655 |
2.9254 |
3.6442 |
1.0895 |
3.8651 |
1.7848 |
4.5398 |
| 3.7924 |
1.7828 |
| H9 |
2.3896 |
2.8164 |
1.0910 |
2.7864 |
1.8001 |
3.1032 |
1.7828 |
3.7924 |
| 2.4679 |
| H10 |
2.3896 |
2.8164 |
2.7864 |
1.0910 |
3.1032 |
1.8001 |
3.7924 |
1.7828 |
2.4679 |
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Maximum atom distance is 4.5398Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
107.039 |
|
O2 |
S1 |
C4 |
107.039 |
|
C3 |
S1 |
C4 |
95.162 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.161 |
|
S1 |
C3 |
H7 |
107.066 |
|
S1 |
C3 |
H9 |
108.743 |
|
S1 |
C4 |
H6 |
110.161 |
|
S1 |
C4 |
H8 |
107.066 |
|
S1 |
C4 |
H10 |
108.743 |
|
H5 |
C3 |
H7 |
109.892 |
|
H5 |
C3 |
H9 |
111.190 |
|
H6 |
C4 |
H8 |
109.892 |
|
H6 |
C4 |
H10 |
111.190 |
|
H7 |
C3 |
H9 |
109.692 |
|
H8 |
C4 |
H10 |
109.692 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.