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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2597 |
0.4317 |
0.0000 |
|
0.2353 |
0.3620 |
0.2597 |
| O2 |
-1.0996 |
1.0679 |
0.0000 |
|
0.5820 |
0.8955 |
-1.0996 |
| C3 |
0.2597 |
-0.7864 |
1.3648 |
|
0.7158 |
-1.4031 |
0.2597 |
| C4 |
0.2597 |
-0.7864 |
-1.3648 |
|
-1.5729 |
0.0843 |
0.2597 |
| H5 |
1.1789 |
-1.3704 |
1.3442 |
|
0.3803 |
-1.8816 |
1.1789 |
| H6 |
1.1789 |
-1.3704 |
-1.3442 |
|
-1.8739 |
-0.4166 |
1.1789 |
| H7 |
0.2021 |
-0.2140 |
2.2876 |
|
1.8015 |
-1.4260 |
0.2021 |
| H8 |
0.2021 |
-0.2140 |
-2.2876 |
|
-2.0347 |
1.0671 |
0.2021 |
| H9 |
-0.6182 |
-1.4227 |
1.2657 |
|
0.2860 |
-1.8826 |
-0.6182 |
| H10 |
-0.6182 |
-1.4227 |
-1.2657 |
|
-1.8365 |
-0.5032 |
-0.6182 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5008 |
1.8293 |
1.8293 |
2.4289 |
2.4289 |
2.3777 |
2.3777 |
2.4107 |
2.4107 |
| O2 |
1.5008 |
| 2.6737 |
2.6737 |
3.5978 |
3.5978 |
2.9276 |
2.9276 |
2.8350 |
2.8350 |
| C3 |
1.8293 |
2.6737 |
| 2.7296 |
1.0893 |
2.9197 |
1.0875 |
3.6974 |
1.0888 |
2.8452 |
| C4 |
1.8293 |
2.6737 |
2.7296 |
| 2.9197 |
1.0893 |
3.6974 |
1.0875 |
2.8452 |
1.0888 |
| H5 |
2.4289 |
3.5978 |
1.0893 |
2.9197 |
| 2.6884 |
1.7837 |
3.9347 |
1.7997 |
3.1692 |
| H6 |
2.4289 |
3.5978 |
2.9197 |
1.0893 |
2.6884 |
| 3.9347 |
1.7837 |
3.1692 |
1.7997 |
| H7 |
2.3777 |
2.9276 |
1.0875 |
3.6974 |
1.7837 |
3.9347 |
| 4.5752 |
1.7828 |
3.8419 |
| H8 |
2.3777 |
2.9276 |
3.6974 |
1.0875 |
3.9347 |
1.7837 |
4.5752 |
| 3.8419 |
1.7828 |
| H9 |
2.4107 |
2.8350 |
1.0888 |
2.8452 |
1.7997 |
3.1692 |
1.7828 |
3.8419 |
| 2.5314 |
| H10 |
2.4107 |
2.8350 |
2.8452 |
1.0888 |
3.1692 |
1.7997 |
3.8419 |
1.7828 |
2.5314 |
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Maximum atom distance is 4.5752Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.396 |
|
O2 |
S1 |
C4 |
106.396 |
|
C3 |
S1 |
C4 |
96.500 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.054 |
|
S1 |
C3 |
H7 |
106.417 |
|
S1 |
C3 |
H9 |
108.738 |
|
S1 |
C4 |
H6 |
110.054 |
|
S1 |
C4 |
H8 |
106.417 |
|
S1 |
C4 |
H10 |
108.738 |
|
H5 |
C3 |
H7 |
110.054 |
|
H5 |
C3 |
H9 |
111.433 |
|
H6 |
C4 |
H8 |
110.054 |
|
H6 |
C4 |
H10 |
111.433 |
|
H7 |
C3 |
H9 |
110.010 |
|
H8 |
C4 |
H10 |
110.010 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.