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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
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1849 |
|
0.1849 |
0.0000 |
0.0000 |
| O2 |
-1.2201 |
0.0000 |
0.8964 |
|
0.8964 |
-1.2201 |
0.0000 |
| O3 |
1.2201 |
0.0000 |
0.8964 |
|
0.8964 |
1.2201 |
0.0000 |
| C4 |
0.0000 |
1.3922 |
-0.8968 |
|
-0.8968 |
0.0000 |
1.3922 |
| C5 |
0.0000 |
-1.3922 |
-0.8968 |
|
-0.8968 |
0.0000 |
-1.3922 |
| H6 |
0.0000 |
2.2656 |
-0.2601 |
|
-0.2601 |
0.0000 |
2.2656 |
| H7 |
0.0000 |
-2.2656 |
-0.2601 |
|
-0.2601 |
0.0000 |
-2.2656 |
| H8 |
0.8919 |
1.3804 |
-1.5049 |
|
-1.5049 |
0.8919 |
1.3804 |
| H9 |
-0.8919 |
1.3804 |
-1.5049 |
|
-1.5049 |
-0.8919 |
1.3804 |
| H10 |
-0.8919 |
-1.3804 |
-1.5049 |
|
-1.5049 |
-0.8919 |
-1.3804 |
| H11 |
0.8919 |
-1.3804 |
-1.5049 |
|
-1.5049 |
0.8919 |
-1.3804 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4124 |
1.4124 |
1.7631 |
1.7631 |
2.3089 |
2.3089 |
2.3572 |
2.3572 |
2.3572 |
2.3572 |
| O2 |
1.4124 |
| 2.4403 |
2.5773 |
2.5773 |
2.8212 |
2.8212 |
3.4831 |
2.7891 |
2.7891 |
3.4831 |
| O3 |
1.4124 |
2.4403 |
| 2.5773 |
2.5773 |
2.8212 |
2.8212 |
2.7891 |
3.4831 |
3.4831 |
2.7891 |
| C4 |
1.7631 |
2.5773 |
2.5773 |
| 2.7845 |
1.0808 |
3.7128 |
1.0796 |
1.0796 |
2.9754 |
2.9754 |
| C5 |
1.7631 |
2.5773 |
2.5773 |
2.7845 |
| 3.7128 |
1.0808 |
2.9754 |
2.9754 |
1.0796 |
1.0796 |
| H6 |
2.3089 |
2.8212 |
2.8212 |
1.0808 |
3.7128 |
| 4.5312 |
1.7688 |
1.7688 |
3.9545 |
3.9545 |
| H7 |
2.3089 |
2.8212 |
2.8212 |
3.7128 |
1.0808 |
4.5312 |
| 3.9545 |
3.9545 |
1.7688 |
1.7688 |
| H8 |
2.3572 |
3.4831 |
2.7891 |
1.0796 |
2.9754 |
1.7688 |
3.9545 |
| 1.7839 |
3.2870 |
2.7608 |
| H9 |
2.3572 |
2.7891 |
3.4831 |
1.0796 |
2.9754 |
1.7688 |
3.9545 |
1.7839 |
| 2.7608 |
3.2870 |
| H10 |
2.3572 |
2.7891 |
3.4831 |
2.9754 |
1.0796 |
3.9545 |
1.7688 |
3.2870 |
2.7608 |
| 1.7839 |
| H11 |
2.3572 |
3.4831 |
2.7891 |
2.9754 |
1.0796 |
3.9545 |
1.7688 |
2.7608 |
3.2870 |
1.7839 |
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Maximum atom distance is 4.5312Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
119.511 |
|
O2 |
S1 |
C4 |
108.001 |
|
O2 |
S1 |
C5 |
108.001 |
|
O3 |
S1 |
C4 |
108.001 |
|
O3 |
S1 |
C5 |
108.001 |
|
C4 |
S1 |
C5 |
104.309 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.065 |
|
S1 |
C4 |
H8 |
109.690 |
|
S1 |
C4 |
H9 |
109.690 |
|
S1 |
C5 |
H7 |
106.065 |
|
S1 |
C5 |
H10 |
109.690 |
|
S1 |
C5 |
H11 |
109.690 |
|
H6 |
C4 |
H8 |
109.918 |
|
H6 |
C4 |
H9 |
109.918 |
|
H7 |
C5 |
H10 |
109.918 |
|
H7 |
C5 |
H11 |
109.918 |
|
H8 |
C4 |
H9 |
111.418 |
|
H10 |
C5 |
H11 |
111.418 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.