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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
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3272 |
0.4244 |
0.0000 |
|
0.2267 |
0.3588 |
0.3272 |
| O2 |
-1.3897 |
1.0270 |
0.0000 |
|
0.5485 |
0.8682 |
-1.3897 |
| C3 |
0.3272 |
-0.7566 |
1.3701 |
|
0.7542 |
-1.3714 |
0.3272 |
| C4 |
0.3272 |
-0.7566 |
-1.3701 |
|
-1.5624 |
0.0921 |
0.3272 |
| H5 |
1.2098 |
-1.3883 |
1.3330 |
|
0.3855 |
-1.8856 |
1.2098 |
| H6 |
1.2098 |
-1.3883 |
-1.3330 |
|
-1.8684 |
-0.4617 |
1.2098 |
| H7 |
0.3316 |
-0.1985 |
2.3003 |
|
1.8387 |
-1.3964 |
0.3316 |
| H8 |
0.3316 |
-0.1985 |
-2.3003 |
|
-2.0507 |
1.0608 |
0.3316 |
| H9 |
-0.5637 |
-1.3767 |
1.3397 |
|
0.3973 |
-1.8794 |
-0.5637 |
| H10 |
-0.5637 |
-1.3767 |
-1.3397 |
|
-1.8679 |
-0.4483 |
-0.5637 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8196 |
1.8089 |
1.8089 |
2.4169 |
2.4169 |
2.3831 |
2.3831 |
2.4150 |
2.4150 |
| O2 |
1.8196 |
| 2.8295 |
2.8295 |
3.7905 |
3.7905 |
3.1235 |
3.1235 |
2.8731 |
2.8731 |
| C3 |
1.8089 |
2.8295 |
| 2.7402 |
1.0859 |
2.9128 |
1.0848 |
3.7126 |
1.0859 |
2.9191 |
| C4 |
1.8089 |
2.8295 |
2.7402 |
| 2.9128 |
1.0859 |
3.7126 |
1.0848 |
2.9191 |
1.0859 |
| H5 |
2.4169 |
3.7905 |
1.0859 |
2.9128 |
| 2.6660 |
1.7670 |
3.9227 |
1.7735 |
3.2076 |
| H6 |
2.4169 |
3.7905 |
2.9128 |
1.0859 |
2.6660 |
| 3.9227 |
1.7670 |
3.2076 |
1.7735 |
| H7 |
2.3831 |
3.1235 |
1.0848 |
3.7126 |
1.7670 |
3.9227 |
| 4.6006 |
1.7642 |
3.9293 |
| H8 |
2.3831 |
3.1235 |
3.7126 |
1.0848 |
3.9227 |
1.7670 |
4.6006 |
| 3.9293 |
1.7642 |
| H9 |
2.4150 |
2.8731 |
1.0859 |
2.9191 |
1.7735 |
3.2076 |
1.7642 |
3.9293 |
| 2.6795 |
| H10 |
2.4150 |
2.8731 |
2.9191 |
1.0859 |
3.2076 |
1.7735 |
3.9293 |
1.7642 |
2.6795 |
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Maximum atom distance is 4.6006Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
102.487 |
|
O2 |
S1 |
C4 |
102.487 |
|
C3 |
S1 |
C4 |
98.478 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.727 |
|
S1 |
C3 |
H7 |
108.276 |
|
S1 |
C3 |
H9 |
110.589 |
|
S1 |
C4 |
H6 |
110.727 |
|
S1 |
C4 |
H8 |
108.276 |
|
S1 |
C4 |
H10 |
110.589 |
|
H5 |
C3 |
H7 |
108.981 |
|
H5 |
C3 |
H9 |
109.491 |
|
H6 |
C4 |
H8 |
108.981 |
|
H6 |
C4 |
H10 |
109.491 |
|
H7 |
C3 |
H9 |
108.730 |
|
H8 |
C4 |
H10 |
108.730 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.