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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/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1673 |
|
0.1673 |
0.0000 |
0.0000 |
| O2 |
-1.4434 |
0.0000 |
0.9734 |
|
0.9734 |
-1.4434 |
0.0000 |
| O3 |
1.4434 |
0.0000 |
0.9734 |
|
0.9734 |
1.4434 |
0.0000 |
| C4 |
0.0000 |
1.5312 |
-0.9587 |
|
-0.9587 |
0.0000 |
1.5312 |
| C5 |
0.0000 |
-1.5312 |
-0.9587 |
|
-0.9587 |
0.0000 |
-1.5312 |
| H6 |
0.0000 |
2.3782 |
-0.2629 |
|
-0.2629 |
0.0000 |
2.3782 |
| H7 |
0.0000 |
-2.3782 |
-0.2629 |
|
-0.2629 |
0.0000 |
-2.3782 |
| H8 |
0.9190 |
1.4928 |
-1.5554 |
|
-1.5554 |
0.9190 |
1.4928 |
| H9 |
-0.9190 |
1.4928 |
-1.5554 |
|
-1.5554 |
-0.9190 |
1.4928 |
| H10 |
-0.9190 |
-1.4928 |
-1.5554 |
|
-1.5554 |
-0.9190 |
-1.4928 |
| H11 |
0.9190 |
-1.4928 |
-1.5554 |
|
-1.5554 |
0.9190 |
-1.4928 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6533 |
1.6533 |
1.9006 |
1.9006 |
2.4168 |
2.4168 |
2.4578 |
2.4578 |
2.4578 |
2.4578 |
| O2 |
1.6533 |
| 2.8868 |
2.8567 |
2.8567 |
3.0443 |
3.0443 |
3.7689 |
2.9831 |
2.9831 |
3.7689 |
| O3 |
1.6533 |
2.8868 |
| 2.8567 |
2.8567 |
3.0443 |
3.0443 |
2.9831 |
3.7689 |
3.7689 |
2.9831 |
| C4 |
1.9006 |
2.8567 |
2.8567 |
| 3.0623 |
1.0962 |
3.9708 |
1.0964 |
1.0964 |
3.2164 |
3.2164 |
| C5 |
1.9006 |
2.8567 |
2.8567 |
3.0623 |
| 3.9708 |
1.0962 |
3.2164 |
3.2164 |
1.0964 |
1.0964 |
| H6 |
2.4168 |
3.0443 |
3.0443 |
1.0962 |
3.9708 |
| 4.7564 |
1.8163 |
1.8163 |
4.1833 |
4.1833 |
| H7 |
2.4168 |
3.0443 |
3.0443 |
3.9708 |
1.0962 |
4.7564 |
| 4.1833 |
4.1833 |
1.8163 |
1.8163 |
| H8 |
2.4578 |
3.7689 |
2.9831 |
1.0964 |
3.2164 |
1.8163 |
4.1833 |
| 1.8379 |
3.5060 |
2.9857 |
| H9 |
2.4578 |
2.9831 |
3.7689 |
1.0964 |
3.2164 |
1.8163 |
4.1833 |
1.8379 |
| 2.9857 |
3.5060 |
| H10 |
2.4578 |
2.9831 |
3.7689 |
3.2164 |
1.0964 |
4.1833 |
1.8163 |
3.5060 |
2.9857 |
| 1.8379 |
| H11 |
2.4578 |
3.7689 |
2.9831 |
3.2164 |
1.0964 |
4.1833 |
1.8163 |
2.9857 |
3.5060 |
1.8379 |
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Maximum atom distance is 4.7564Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.632 |
|
O2 |
S1 |
C4 |
106.790 |
|
O2 |
S1 |
C5 |
106.790 |
|
O3 |
S1 |
C4 |
106.790 |
|
O3 |
S1 |
C5 |
106.790 |
|
C4 |
S1 |
C5 |
107.343 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
104.271 |
|
S1 |
C4 |
H8 |
107.114 |
|
S1 |
C4 |
H9 |
107.114 |
|
S1 |
C5 |
H7 |
104.271 |
|
S1 |
C5 |
H10 |
107.114 |
|
S1 |
C5 |
H11 |
107.114 |
|
H6 |
C4 |
H8 |
111.869 |
|
H6 |
C4 |
H9 |
111.869 |
|
H7 |
C5 |
H10 |
111.869 |
|
H7 |
C5 |
H11 |
111.869 |
|
H8 |
C4 |
H9 |
113.895 |
|
H10 |
C5 |
H11 |
113.895 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.