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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
B3LYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2672 |
0.4317 |
0.0000 |
|
0.0000 |
0.2114 |
0.4616 |
| O2 |
-1.1328 |
1.0741 |
0.0000 |
|
0.0000 |
1.5218 |
-0.3480 |
| C3 |
0.2672 |
-0.7896 |
1.3778 |
|
1.3778 |
-0.8054 |
-0.2150 |
| C4 |
0.2672 |
-0.7896 |
-1.3778 |
|
-1.3778 |
-0.8054 |
-0.2150 |
| H5 |
1.1985 |
-1.3704 |
1.3538 |
|
1.3538 |
-1.8048 |
0.2386 |
| H6 |
1.1985 |
-1.3704 |
-1.3538 |
|
-1.3538 |
-1.8048 |
0.2386 |
| H7 |
0.2063 |
-0.2081 |
2.3043 |
|
2.3043 |
-0.2875 |
0.0565 |
| H8 |
0.2063 |
-0.2081 |
-2.3043 |
|
-2.3043 |
-0.2875 |
0.0565 |
| H9 |
-0.6143 |
-1.4342 |
1.2749 |
|
1.2749 |
-0.8537 |
-1.3059 |
| H10 |
-0.6143 |
-1.4342 |
-1.2749 |
|
-1.2749 |
-0.8537 |
-1.3059 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5404 |
1.8411 |
1.8411 |
2.4388 |
2.4388 |
2.3923 |
2.3923 |
2.4256 |
2.4256 |
| O2 |
1.5404 |
| 2.7077 |
2.7077 |
3.6392 |
3.6392 |
2.9576 |
2.9576 |
2.8611 |
2.8611 |
| C3 |
1.8411 |
2.7077 |
| 2.7556 |
1.0978 |
2.9439 |
1.0956 |
3.7283 |
1.0969 |
2.8687 |
| C4 |
1.8411 |
2.7077 |
2.7556 |
| 2.9439 |
1.0978 |
3.7283 |
1.0956 |
2.8687 |
1.0969 |
| H5 |
2.4388 |
3.6392 |
1.0978 |
2.9439 |
| 2.7077 |
1.7997 |
3.9646 |
1.8156 |
3.1938 |
| H6 |
2.4388 |
3.6392 |
2.9439 |
1.0978 |
2.7077 |
| 3.9646 |
1.7997 |
3.1938 |
1.8156 |
| H7 |
2.3923 |
2.9576 |
1.0956 |
3.7283 |
1.7997 |
3.9646 |
| 4.6087 |
1.7990 |
3.8714 |
| H8 |
2.3923 |
2.9576 |
3.7283 |
1.0956 |
3.9646 |
1.7997 |
4.6087 |
| 3.8714 |
1.7990 |
| H9 |
2.4256 |
2.8611 |
1.0969 |
2.8687 |
1.8156 |
3.1938 |
1.7990 |
3.8714 |
| 2.5497 |
| H10 |
2.4256 |
2.8611 |
2.8687 |
1.0969 |
3.1938 |
1.8156 |
3.8714 |
1.7990 |
2.5497 |
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Maximum atom distance is 4.6087Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.061 |
|
O2 |
S1 |
C4 |
106.061 |
|
C3 |
S1 |
C4 |
96.894 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.549 |
|
S1 |
C3 |
H7 |
106.307 |
|
S1 |
C3 |
H9 |
108.637 |
|
S1 |
C4 |
H6 |
109.549 |
|
S1 |
C4 |
H8 |
106.307 |
|
S1 |
C4 |
H10 |
108.637 |
|
H5 |
C3 |
H7 |
110.270 |
|
H5 |
C3 |
H9 |
111.638 |
|
H6 |
C4 |
H8 |
110.270 |
|
H6 |
C4 |
H10 |
111.638 |
|
H7 |
C3 |
H9 |
110.280 |
|
H8 |
C4 |
H10 |
110.280 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.