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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/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 |
0.1858 |
|
0.1858 |
0.0000 |
0.0000 |
| O2 |
-1.2590 |
0.0000 |
0.9060 |
|
0.9060 |
-1.2590 |
0.0000 |
| O3 |
1.2590 |
0.0000 |
0.9060 |
|
0.9060 |
1.2590 |
0.0000 |
| C4 |
0.0000 |
1.3983 |
-0.9049 |
|
-0.9049 |
0.0000 |
1.3983 |
| C5 |
0.0000 |
-1.3983 |
-0.9049 |
|
-0.9049 |
0.0000 |
-1.3983 |
| H6 |
0.0000 |
2.2804 |
-0.2712 |
|
-0.2712 |
0.0000 |
2.2804 |
| H7 |
0.0000 |
-2.2804 |
-0.2712 |
|
-0.2712 |
0.0000 |
-2.2804 |
| H8 |
0.8960 |
1.3863 |
-1.5171 |
|
-1.5171 |
0.8960 |
1.3863 |
| H9 |
-0.8960 |
1.3863 |
-1.5171 |
|
-1.5171 |
-0.8960 |
1.3863 |
| H10 |
-0.8960 |
-1.3863 |
-1.5171 |
|
-1.5171 |
-0.8960 |
-1.3863 |
| H11 |
0.8960 |
-1.3863 |
-1.5171 |
|
-1.5171 |
0.8960 |
-1.3863 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4505 |
1.4505 |
1.7734 |
1.7734 |
2.3257 |
2.3257 |
2.3716 |
2.3716 |
2.3716 |
2.3716 |
| O2 |
1.4505 |
| 2.5181 |
2.6115 |
2.6115 |
2.8585 |
2.8585 |
3.5267 |
2.8151 |
2.8151 |
3.5267 |
| O3 |
1.4505 |
2.5181 |
| 2.6115 |
2.6115 |
2.8585 |
2.8585 |
2.8151 |
3.5267 |
3.5267 |
2.8151 |
| C4 |
1.7734 |
2.6115 |
2.6115 |
| 2.7966 |
1.0861 |
3.7328 |
1.0852 |
1.0852 |
2.9886 |
2.9886 |
| C5 |
1.7734 |
2.6115 |
2.6115 |
2.7966 |
| 3.7328 |
1.0861 |
2.9886 |
2.9886 |
1.0852 |
1.0852 |
| H6 |
2.3257 |
2.8585 |
2.8585 |
1.0861 |
3.7328 |
| 4.5607 |
1.7760 |
1.7760 |
3.9748 |
3.9748 |
| H7 |
2.3257 |
2.8585 |
2.8585 |
3.7328 |
1.0861 |
4.5607 |
| 3.9748 |
3.9748 |
1.7760 |
1.7760 |
| H8 |
2.3716 |
3.5267 |
2.8151 |
1.0852 |
2.9886 |
1.7760 |
3.9748 |
| 1.7920 |
3.3013 |
2.7726 |
| H9 |
2.3716 |
2.8151 |
3.5267 |
1.0852 |
2.9886 |
1.7760 |
3.9748 |
1.7920 |
| 2.7726 |
3.3013 |
| H10 |
2.3716 |
2.8151 |
3.5267 |
2.9886 |
1.0852 |
3.9748 |
1.7760 |
3.3013 |
2.7726 |
| 1.7920 |
| H11 |
2.3716 |
3.5267 |
2.8151 |
2.9886 |
1.0852 |
3.9748 |
1.7760 |
2.7726 |
3.3013 |
1.7920 |
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Maximum atom distance is 4.5607Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.460 |
|
O2 |
S1 |
C4 |
107.782 |
|
O2 |
S1 |
C5 |
107.782 |
|
O3 |
S1 |
C4 |
107.782 |
|
O3 |
S1 |
C5 |
107.782 |
|
C4 |
S1 |
C5 |
104.086 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.348 |
|
S1 |
C4 |
H8 |
109.770 |
|
S1 |
C4 |
H9 |
109.770 |
|
S1 |
C5 |
H7 |
106.348 |
|
S1 |
C5 |
H10 |
109.770 |
|
S1 |
C5 |
H11 |
109.770 |
|
H6 |
C4 |
H8 |
109.760 |
|
H6 |
C4 |
H9 |
109.760 |
|
H7 |
C5 |
H10 |
109.760 |
|
H7 |
C5 |
H11 |
109.760 |
|
H8 |
C4 |
H9 |
111.309 |
|
H10 |
C5 |
H11 |
111.309 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.