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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
PBE1PBE/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1884 |
|
0.1884 |
0.0000 |
0.0000 |
| O2 |
-1.2852 |
0.0000 |
0.9166 |
|
0.9166 |
-1.2852 |
0.0000 |
| O3 |
1.2852 |
0.0000 |
0.9166 |
|
0.9166 |
1.2852 |
0.0000 |
| C4 |
0.0000 |
1.4104 |
-0.9193 |
|
-0.9193 |
0.0000 |
1.4104 |
| C5 |
0.0000 |
-1.4104 |
-0.9193 |
|
-0.9193 |
0.0000 |
-1.4104 |
| H6 |
0.0000 |
2.2892 |
-0.2609 |
|
-0.2609 |
0.0000 |
2.2892 |
| H7 |
0.0000 |
-2.2892 |
-0.2609 |
|
-0.2609 |
0.0000 |
-2.2892 |
| H8 |
0.9105 |
1.3952 |
-1.5314 |
|
-1.5314 |
0.9105 |
1.3952 |
| H9 |
-0.9105 |
1.3952 |
-1.5314 |
|
-1.5314 |
-0.9105 |
1.3952 |
| H10 |
-0.9105 |
-1.3952 |
-1.5314 |
|
-1.5314 |
-0.9105 |
-1.3952 |
| H11 |
0.9105 |
-1.3952 |
-1.5314 |
|
-1.5314 |
0.9105 |
-1.3952 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4771 |
1.4771 |
1.7934 |
1.7934 |
2.3328 |
2.3328 |
2.3944 |
2.3944 |
2.3944 |
2.3944 |
| O2 |
1.4771 |
| 2.5703 |
2.6479 |
2.6479 |
2.8772 |
2.8772 |
3.5721 |
2.8424 |
2.8424 |
3.5721 |
| O3 |
1.4771 |
2.5703 |
| 2.6479 |
2.6479 |
2.8772 |
2.8772 |
2.8424 |
3.5721 |
3.5721 |
2.8424 |
| C4 |
1.7934 |
2.6479 |
2.6479 |
| 2.8207 |
1.0981 |
3.7577 |
1.0972 |
1.0972 |
3.0124 |
3.0124 |
| C5 |
1.7934 |
2.6479 |
2.6479 |
2.8207 |
| 3.7577 |
1.0981 |
3.0124 |
3.0124 |
1.0972 |
1.0972 |
| H6 |
2.3328 |
2.8772 |
2.8772 |
1.0981 |
3.7577 |
| 4.5783 |
1.8006 |
1.8006 |
4.0022 |
4.0022 |
| H7 |
2.3328 |
2.8772 |
2.8772 |
3.7577 |
1.0981 |
4.5783 |
| 4.0022 |
4.0022 |
1.8006 |
1.8006 |
| H8 |
2.3944 |
3.5721 |
2.8424 |
1.0972 |
3.0124 |
1.8006 |
4.0022 |
| 1.8210 |
3.3320 |
2.7904 |
| H9 |
2.3944 |
2.8424 |
3.5721 |
1.0972 |
3.0124 |
1.8006 |
4.0022 |
1.8210 |
| 2.7904 |
3.3320 |
| H10 |
2.3944 |
2.8424 |
3.5721 |
3.0124 |
1.0972 |
4.0022 |
1.8006 |
3.3320 |
2.7904 |
| 1.8210 |
| H11 |
2.3944 |
3.5721 |
2.8424 |
3.0124 |
1.0972 |
4.0022 |
1.8006 |
2.7904 |
3.3320 |
1.8210 |
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Maximum atom distance is 4.5783Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.928 |
|
O2 |
S1 |
C4 |
107.728 |
|
O2 |
S1 |
C5 |
107.728 |
|
O3 |
S1 |
C4 |
107.728 |
|
O3 |
S1 |
C5 |
107.728 |
|
C4 |
S1 |
C5 |
103.707 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.009 |
|
S1 |
C4 |
H8 |
109.492 |
|
S1 |
C4 |
H9 |
109.492 |
|
S1 |
C5 |
H7 |
105.009 |
|
S1 |
C5 |
H10 |
109.492 |
|
S1 |
C5 |
H11 |
109.492 |
|
H6 |
C4 |
H8 |
110.216 |
|
H6 |
C4 |
H9 |
110.216 |
|
H7 |
C5 |
H10 |
110.216 |
|
H7 |
C5 |
H11 |
110.216 |
|
H8 |
C4 |
H9 |
112.166 |
|
H10 |
C5 |
H11 |
112.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.