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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 C2H6O2S (Dimethyl sulfone)
1A1 C2V
1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N
MP2/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1770 |
|
0.1770 |
0.0000 |
0.0000 |
| O2 |
-1.4193 |
0.0000 |
0.9826 |
|
0.9826 |
-1.4193 |
0.0000 |
| O3 |
1.4193 |
0.0000 |
0.9826 |
|
0.9826 |
1.4193 |
0.0000 |
| C4 |
0.0000 |
1.4897 |
-0.9702 |
|
-0.9702 |
0.0000 |
1.4897 |
| C5 |
0.0000 |
-1.4897 |
-0.9702 |
|
-0.9702 |
0.0000 |
-1.4897 |
| H6 |
0.0000 |
2.3623 |
-0.3124 |
|
-0.3124 |
0.0000 |
2.3623 |
| H7 |
0.0000 |
-2.3623 |
-0.3124 |
|
-0.3124 |
0.0000 |
-2.3623 |
| H8 |
0.9112 |
1.4439 |
-1.5713 |
|
-1.5713 |
0.9112 |
1.4439 |
| H9 |
-0.9112 |
1.4439 |
-1.5713 |
|
-1.5713 |
-0.9112 |
1.4439 |
| H10 |
-0.9112 |
-1.4439 |
-1.5713 |
|
-1.5713 |
-0.9112 |
-1.4439 |
| H11 |
0.9112 |
-1.4439 |
-1.5713 |
|
-1.5713 |
0.9112 |
-1.4439 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6320 |
1.6320 |
1.8802 |
1.8802 |
2.4124 |
2.4124 |
2.4437 |
2.4437 |
2.4437 |
2.4437 |
| O2 |
1.6320 |
| 2.8386 |
2.8367 |
2.8367 |
3.0449 |
3.0449 |
3.7468 |
2.9775 |
2.9775 |
3.7468 |
| O3 |
1.6320 |
2.8386 |
| 2.8367 |
2.8367 |
3.0449 |
3.0449 |
2.9775 |
3.7468 |
3.7468 |
2.9775 |
| C4 |
1.8802 |
2.8367 |
2.8367 |
| 2.9795 |
1.0927 |
3.9078 |
1.0926 |
1.0926 |
3.1302 |
3.1302 |
| C5 |
1.8802 |
2.8367 |
2.8367 |
2.9795 |
| 3.9078 |
1.0927 |
3.1302 |
3.1302 |
1.0926 |
1.0926 |
| H6 |
2.4124 |
3.0449 |
3.0449 |
1.0927 |
3.9078 |
| 4.7245 |
1.8051 |
1.8051 |
4.1112 |
4.1112 |
| H7 |
2.4124 |
3.0449 |
3.0449 |
3.9078 |
1.0927 |
4.7245 |
| 4.1112 |
4.1112 |
1.8051 |
1.8051 |
| H8 |
2.4437 |
3.7468 |
2.9775 |
1.0926 |
3.1302 |
1.8051 |
4.1112 |
| 1.8224 |
3.4148 |
2.8879 |
| H9 |
2.4437 |
2.9775 |
3.7468 |
1.0926 |
3.1302 |
1.8051 |
4.1112 |
1.8224 |
| 2.8879 |
3.4148 |
| H10 |
2.4437 |
2.9775 |
3.7468 |
3.1302 |
1.0926 |
4.1112 |
1.8051 |
3.4148 |
2.8879 |
| 1.8224 |
| H11 |
2.4437 |
3.7468 |
2.9775 |
3.1302 |
1.0926 |
4.1112 |
1.8051 |
2.8879 |
3.4148 |
1.8224 |
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Maximum atom distance is 4.7245Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.841 |
|
O2 |
S1 |
C4 |
107.528 |
|
O2 |
S1 |
C5 |
107.528 |
|
O3 |
S1 |
C4 |
107.528 |
|
O3 |
S1 |
C5 |
107.528 |
|
C4 |
S1 |
C5 |
104.805 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.390 |
|
S1 |
C4 |
H8 |
107.606 |
|
S1 |
C4 |
H9 |
107.606 |
|
S1 |
C5 |
H7 |
105.390 |
|
S1 |
C5 |
H10 |
107.606 |
|
S1 |
C5 |
H11 |
107.606 |
|
H6 |
C4 |
H8 |
111.388 |
|
H6 |
C4 |
H9 |
111.388 |
|
H7 |
C5 |
H10 |
111.388 |
|
H7 |
C5 |
H11 |
111.388 |
|
H8 |
C4 |
H9 |
113.021 |
|
H10 |
C5 |
H11 |
113.021 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.