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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
CID/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1937 |
|
0.1937 |
0.0000 |
0.0000 |
| O2 |
-1.2559 |
0.0000 |
0.9182 |
|
0.9182 |
-1.2559 |
0.0000 |
| O3 |
1.2559 |
0.0000 |
0.9182 |
|
0.9182 |
1.2559 |
0.0000 |
| C4 |
0.0000 |
1.3763 |
-0.9176 |
|
-0.9176 |
0.0000 |
1.3763 |
| C5 |
0.0000 |
-1.3763 |
-0.9176 |
|
-0.9176 |
0.0000 |
-1.3763 |
| H6 |
0.0000 |
2.2837 |
-0.3134 |
|
-0.3134 |
0.0000 |
2.2837 |
| H7 |
0.0000 |
-2.2837 |
-0.3134 |
|
-0.3134 |
0.0000 |
-2.2837 |
| H8 |
0.8943 |
1.3616 |
-1.5381 |
|
-1.5381 |
0.8943 |
1.3616 |
| H9 |
-0.8943 |
1.3616 |
-1.5381 |
|
-1.5381 |
-0.8943 |
1.3616 |
| H10 |
-0.8943 |
-1.3616 |
-1.5381 |
|
-1.5381 |
-0.8943 |
-1.3616 |
| H11 |
0.8943 |
-1.3616 |
-1.5381 |
|
-1.5381 |
0.8943 |
-1.3616 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4499 |
1.4499 |
1.7689 |
1.7689 |
2.3393 |
2.3393 |
2.3776 |
2.3776 |
2.3776 |
2.3776 |
| O2 |
1.4499 |
| 2.5118 |
2.6156 |
2.6156 |
2.8826 |
2.8826 |
3.5370 |
2.8316 |
2.8316 |
3.5370 |
| O3 |
1.4499 |
2.5118 |
| 2.6156 |
2.6156 |
2.8826 |
2.8826 |
2.8316 |
3.5370 |
3.5370 |
2.8316 |
| C4 |
1.7689 |
2.6156 |
2.6156 |
| 2.7525 |
1.0902 |
3.7095 |
1.0886 |
1.0886 |
2.9463 |
2.9463 |
| C5 |
1.7689 |
2.6156 |
2.6156 |
2.7525 |
| 3.7095 |
1.0902 |
2.9463 |
2.9463 |
1.0886 |
1.0886 |
| H6 |
2.3393 |
2.8826 |
2.8826 |
1.0902 |
3.7095 |
| 4.5674 |
1.7748 |
1.7748 |
3.9482 |
3.9482 |
| H7 |
2.3393 |
2.8826 |
2.8826 |
3.7095 |
1.0902 |
4.5674 |
| 3.9482 |
3.9482 |
1.7748 |
1.7748 |
| H8 |
2.3776 |
3.5370 |
2.8316 |
1.0886 |
2.9463 |
1.7748 |
3.9482 |
| 1.7886 |
3.2581 |
2.7233 |
| H9 |
2.3776 |
2.8316 |
3.5370 |
1.0886 |
2.9463 |
1.7748 |
3.9482 |
1.7886 |
| 2.7233 |
3.2581 |
| H10 |
2.3776 |
2.8316 |
3.5370 |
2.9463 |
1.0886 |
3.9482 |
1.7748 |
3.2581 |
2.7233 |
| 1.7886 |
| H11 |
2.3776 |
3.5370 |
2.8316 |
2.9463 |
1.0886 |
3.9482 |
1.7748 |
2.7233 |
3.2581 |
1.7886 |
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Maximum atom distance is 4.5674Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.042 |
|
O2 |
S1 |
C4 |
108.295 |
|
O2 |
S1 |
C5 |
108.295 |
|
O3 |
S1 |
C4 |
108.295 |
|
O3 |
S1 |
C5 |
108.295 |
|
C4 |
S1 |
C5 |
102.161 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
107.425 |
|
S1 |
C4 |
H8 |
110.344 |
|
S1 |
C4 |
H9 |
110.344 |
|
S1 |
C5 |
H7 |
107.425 |
|
S1 |
C5 |
H10 |
110.344 |
|
S1 |
C5 |
H11 |
110.344 |
|
H6 |
C4 |
H8 |
109.092 |
|
H6 |
C4 |
H9 |
109.092 |
|
H7 |
C5 |
H10 |
109.092 |
|
H7 |
C5 |
H11 |
109.092 |
|
H8 |
C4 |
H9 |
110.474 |
|
H10 |
C5 |
H11 |
110.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.