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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=FULL/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 |
0.1901 |
|
0.1901 |
0.0000 |
0.0000 |
| O2 |
-1.2778 |
0.0000 |
0.9114 |
|
0.9114 |
-1.2778 |
0.0000 |
| O3 |
1.2778 |
0.0000 |
0.9114 |
|
0.9114 |
1.2778 |
0.0000 |
| C4 |
0.0000 |
1.3987 |
-0.9135 |
|
-0.9135 |
0.0000 |
1.3987 |
| C5 |
0.0000 |
-1.3987 |
-0.9135 |
|
-0.9135 |
0.0000 |
-1.3987 |
| H6 |
0.0000 |
2.2815 |
-0.2808 |
|
-0.2808 |
0.0000 |
2.2815 |
| H7 |
0.0000 |
-2.2815 |
-0.2808 |
|
-0.2808 |
0.0000 |
-2.2815 |
| H8 |
0.8967 |
1.3813 |
-1.5248 |
|
-1.5248 |
0.8967 |
1.3813 |
| H9 |
-0.8967 |
1.3813 |
-1.5248 |
|
-1.5248 |
-0.8967 |
1.3813 |
| H10 |
-0.8967 |
-1.3813 |
-1.5248 |
|
-1.5248 |
-0.8967 |
-1.3813 |
| H11 |
0.8967 |
-1.3813 |
-1.5248 |
|
-1.5248 |
0.8967 |
-1.3813 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4673 |
1.4673 |
1.7817 |
1.7817 |
2.3296 |
2.3296 |
2.3776 |
2.3776 |
2.3776 |
2.3776 |
| O2 |
1.4673 |
| 2.5556 |
2.6305 |
2.6305 |
2.8739 |
2.8739 |
3.5456 |
2.8263 |
2.8263 |
3.5456 |
| O3 |
1.4673 |
2.5556 |
| 2.6305 |
2.6305 |
2.8739 |
2.8739 |
2.8263 |
3.5456 |
3.5456 |
2.8263 |
| C4 |
1.7817 |
2.6305 |
2.6305 |
| 2.7975 |
1.0861 |
3.7342 |
1.0854 |
1.0854 |
2.9844 |
2.9844 |
| C5 |
1.7817 |
2.6305 |
2.6305 |
2.7975 |
| 3.7342 |
1.0861 |
2.9844 |
2.9844 |
1.0854 |
1.0854 |
| H6 |
2.3296 |
2.8739 |
2.8739 |
1.0861 |
3.7342 |
| 4.5630 |
1.7782 |
1.7782 |
3.9709 |
3.9709 |
| H7 |
2.3296 |
2.8739 |
2.8739 |
3.7342 |
1.0861 |
4.5630 |
| 3.9709 |
3.9709 |
1.7782 |
1.7782 |
| H8 |
2.3776 |
3.5456 |
2.8263 |
1.0854 |
2.9844 |
1.7782 |
3.9709 |
| 1.7935 |
3.2937 |
2.7626 |
| H9 |
2.3776 |
2.8263 |
3.5456 |
1.0854 |
2.9844 |
1.7782 |
3.9709 |
1.7935 |
| 2.7626 |
3.2937 |
| H10 |
2.3776 |
2.8263 |
3.5456 |
2.9844 |
1.0854 |
3.9709 |
1.7782 |
3.2937 |
2.7626 |
| 1.7935 |
| H11 |
2.3776 |
3.5456 |
2.8263 |
2.9844 |
1.0854 |
3.9709 |
1.7782 |
2.7626 |
3.2937 |
1.7935 |
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Maximum atom distance is 4.5630Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.114 |
|
O2 |
S1 |
C4 |
107.727 |
|
O2 |
S1 |
C5 |
107.727 |
|
O3 |
S1 |
C4 |
107.727 |
|
O3 |
S1 |
C5 |
107.727 |
|
C4 |
S1 |
C5 |
103.452 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.093 |
|
S1 |
C4 |
H8 |
109.648 |
|
S1 |
C4 |
H9 |
109.648 |
|
S1 |
C5 |
H7 |
106.093 |
|
S1 |
C5 |
H10 |
109.648 |
|
S1 |
C5 |
H11 |
109.648 |
|
H6 |
C4 |
H8 |
109.948 |
|
H6 |
C4 |
H9 |
109.948 |
|
H7 |
C5 |
H10 |
109.948 |
|
H7 |
C5 |
H11 |
109.948 |
|
H8 |
C4 |
H9 |
111.416 |
|
H10 |
C5 |
H11 |
111.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.