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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3069 |
0.4606 |
0.0000 |
|
0.1686 |
0.2565 |
0.4606 |
| O2 |
-1.2915 |
1.0015 |
0.0000 |
|
-0.7093 |
-1.0793 |
1.0015 |
| C3 |
0.3069 |
-0.7849 |
1.4273 |
|
1.3613 |
-0.5274 |
-0.7849 |
| C4 |
0.3069 |
-0.7849 |
-1.4273 |
|
-1.0242 |
1.0404 |
-0.7849 |
| H5 |
1.2577 |
-1.3379 |
1.4579 |
|
1.9091 |
0.2504 |
-1.3379 |
| H6 |
1.2577 |
-1.3379 |
-1.4579 |
|
-0.5276 |
1.8518 |
-1.3379 |
| H7 |
0.1652 |
-0.1920 |
2.3414 |
|
2.0474 |
-1.1479 |
-0.1920 |
| H8 |
0.1652 |
-0.1920 |
-2.3414 |
|
-1.8659 |
1.4240 |
-0.1920 |
| H9 |
-0.5541 |
-1.4514 |
1.2713 |
|
0.7581 |
-1.1613 |
-1.4514 |
| H10 |
-0.5541 |
-1.4514 |
-1.2713 |
|
-1.3668 |
0.2352 |
-1.4514 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.6874 |
1.8943 |
1.8943 |
2.5028 |
2.5028 |
2.4347 |
2.4347 |
2.4522 |
2.4522 |
| O2 |
1.6874 |
| 2.7898 |
2.7898 |
3.7545 |
3.7545 |
3.0047 |
3.0047 |
2.8595 |
2.8595 |
| C3 |
1.8943 |
2.7898 |
| 2.8545 |
1.1003 |
3.0877 |
1.0988 |
3.8176 |
1.0999 |
2.9100 |
| C4 |
1.8943 |
2.7898 |
2.8545 |
| 3.0877 |
1.1003 |
3.8176 |
1.0988 |
2.9100 |
1.0999 |
| H5 |
2.5028 |
3.7545 |
1.1003 |
3.0877 |
| 2.9158 |
1.8131 |
4.1160 |
1.8250 |
3.2779 |
| H6 |
2.5028 |
3.7545 |
3.0877 |
1.1003 |
2.9158 |
| 4.1160 |
1.8131 |
3.2779 |
1.8250 |
| H7 |
2.4347 |
3.0047 |
1.0988 |
3.8176 |
1.8131 |
4.1160 |
| 4.6827 |
1.8024 |
3.8930 |
| H8 |
2.4347 |
3.0047 |
3.8176 |
1.0988 |
4.1160 |
1.8131 |
4.6827 |
| 3.8930 |
1.8024 |
| H9 |
2.4522 |
2.8595 |
1.0999 |
2.9100 |
1.8250 |
3.2779 |
1.8024 |
3.8930 |
| 2.5427 |
| H10 |
2.4522 |
2.8595 |
2.9100 |
1.0999 |
3.2779 |
1.8250 |
3.8930 |
1.8024 |
2.5427 |
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Maximum atom distance is 4.6827Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
102.166 |
|
O2 |
S1 |
C4 |
102.166 |
|
C3 |
S1 |
C4 |
97.779 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.572 |
|
S1 |
C3 |
H7 |
105.781 |
|
S1 |
C3 |
H9 |
106.952 |
|
S1 |
C4 |
H6 |
110.572 |
|
S1 |
C4 |
H8 |
105.781 |
|
S1 |
C4 |
H10 |
106.952 |
|
H5 |
C3 |
H7 |
111.071 |
|
H5 |
C3 |
H9 |
112.080 |
|
H6 |
C4 |
H8 |
111.071 |
|
H6 |
C4 |
H10 |
112.080 |
|
H7 |
C3 |
H9 |
110.117 |
|
H8 |
C4 |
H10 |
110.117 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.