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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
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3059 |
0.4541 |
0.0000 |
|
0.0000 |
0.1625 |
0.5228 |
| O2 |
-1.2904 |
1.0376 |
0.0000 |
|
0.0000 |
1.6170 |
-0.3565 |
| C3 |
0.3059 |
-0.7961 |
1.4367 |
|
1.4367 |
-0.8123 |
-0.2599 |
| C4 |
0.3059 |
-0.7961 |
-1.4367 |
|
-1.4367 |
-0.8123 |
-0.2599 |
| H5 |
1.2287 |
-1.3925 |
1.4101 |
|
1.4101 |
-1.8551 |
0.0862 |
| H6 |
1.2287 |
-1.3925 |
-1.4101 |
|
-1.4101 |
-1.8551 |
0.0862 |
| H7 |
0.2466 |
-0.2035 |
2.3576 |
|
2.3576 |
-0.3131 |
0.0649 |
| H8 |
0.2466 |
-0.2035 |
-2.3576 |
|
-2.3576 |
-0.3131 |
0.0649 |
| H9 |
-0.5965 |
-1.4104 |
1.3148 |
|
1.3148 |
-0.7263 |
-1.3481 |
| H10 |
-0.5965 |
-1.4104 |
-1.3148 |
|
-1.3148 |
-0.7263 |
-1.3481 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.6996 |
1.9045 |
1.9045 |
2.5000 |
2.5000 |
2.4483 |
2.4483 |
2.4534 |
2.4534 |
| O2 |
1.6996 |
| 2.8240 |
2.8240 |
3.7735 |
3.7735 |
3.0758 |
3.0758 |
2.8641 |
2.8641 |
| C3 |
1.9045 |
2.8240 |
| 2.8735 |
1.0991 |
3.0515 |
1.0967 |
3.8408 |
1.0984 |
2.9602 |
| C4 |
1.9045 |
2.8240 |
2.8735 |
| 3.0515 |
1.0991 |
3.8408 |
1.0967 |
2.9602 |
1.0984 |
| H5 |
2.5000 |
3.7735 |
1.0991 |
3.0515 |
| 2.8202 |
1.8100 |
4.0711 |
1.8277 |
3.2798 |
| H6 |
2.5000 |
3.7735 |
3.0515 |
1.0991 |
2.8202 |
| 4.0711 |
1.8100 |
3.2798 |
1.8277 |
| H7 |
2.4483 |
3.0758 |
1.0967 |
3.8408 |
1.8100 |
4.0711 |
| 4.7152 |
1.8041 |
3.9565 |
| H8 |
2.4483 |
3.0758 |
3.8408 |
1.0967 |
4.0711 |
1.8100 |
4.7152 |
| 3.9565 |
1.8041 |
| H9 |
2.4534 |
2.8641 |
1.0984 |
2.9602 |
1.8277 |
3.2798 |
1.8041 |
3.9565 |
| 2.6297 |
| H10 |
2.4534 |
2.8641 |
2.9602 |
1.0984 |
3.2798 |
1.8277 |
3.9565 |
1.8041 |
2.6297 |
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Maximum atom distance is 4.7152Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
103.026 |
|
O2 |
S1 |
C4 |
103.026 |
|
C3 |
S1 |
C4 |
97.944 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.750 |
|
S1 |
C3 |
H7 |
106.184 |
|
S1 |
C3 |
H9 |
106.463 |
|
S1 |
C4 |
H6 |
109.750 |
|
S1 |
C4 |
H8 |
106.184 |
|
S1 |
C4 |
H10 |
106.463 |
|
H5 |
C3 |
H7 |
111.039 |
|
H5 |
C3 |
H9 |
112.556 |
|
H6 |
C4 |
H8 |
111.039 |
|
H6 |
C4 |
H10 |
112.556 |
|
H7 |
C3 |
H9 |
110.548 |
|
H8 |
C4 |
H10 |
110.548 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.