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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/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.2281 |
|
0.2281 |
0.0000 |
0.0000 |
| O2 |
-1.4540 |
0.0000 |
1.0378 |
|
1.0378 |
-1.4540 |
0.0000 |
| O3 |
1.4540 |
0.0000 |
1.0378 |
|
1.0378 |
1.4540 |
0.0000 |
| C4 |
0.0000 |
1.4155 |
-1.0484 |
|
-1.0484 |
0.0000 |
1.4155 |
| C5 |
0.0000 |
-1.4155 |
-1.0484 |
|
-1.0484 |
0.0000 |
-1.4155 |
| H6 |
0.0000 |
2.3698 |
-0.4959 |
|
-0.4959 |
0.0000 |
2.3698 |
| H7 |
0.0000 |
-2.3698 |
-0.4959 |
|
-0.4959 |
0.0000 |
-2.3698 |
| H8 |
0.9079 |
1.3380 |
-1.6701 |
|
-1.6701 |
0.9079 |
1.3380 |
| H9 |
-0.9079 |
1.3380 |
-1.6701 |
|
-1.6701 |
-0.9079 |
1.3380 |
| H10 |
-0.9079 |
-1.3380 |
-1.6701 |
|
-1.6701 |
-0.9079 |
-1.3380 |
| H11 |
0.9079 |
-1.3380 |
-1.6701 |
|
-1.6701 |
0.9079 |
-1.3380 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6642 |
1.6642 |
1.9061 |
1.9061 |
2.4779 |
2.4779 |
2.4935 |
2.4935 |
2.4935 |
2.4935 |
| O2 |
1.6642 |
| 2.9080 |
2.9103 |
2.9103 |
3.1752 |
3.1752 |
3.8342 |
3.0694 |
3.0694 |
3.8342 |
| O3 |
1.6642 |
2.9080 |
| 2.9103 |
2.9103 |
3.1752 |
3.1752 |
3.0694 |
3.8342 |
3.8342 |
3.0694 |
| C4 |
1.9061 |
2.9103 |
2.9103 |
| 2.8310 |
1.1026 |
3.8254 |
1.1031 |
1.1031 |
2.9653 |
2.9653 |
| C5 |
1.9061 |
2.9103 |
2.9103 |
2.8310 |
| 3.8254 |
1.1026 |
2.9653 |
2.9653 |
1.1031 |
1.1031 |
| H6 |
2.4779 |
3.1752 |
3.1752 |
1.1026 |
3.8254 |
| 4.7396 |
1.8076 |
1.8076 |
3.9938 |
3.9938 |
| H7 |
2.4779 |
3.1752 |
3.1752 |
3.8254 |
1.1026 |
4.7396 |
| 3.9938 |
3.9938 |
1.8076 |
1.8076 |
| H8 |
2.4935 |
3.8342 |
3.0694 |
1.1031 |
2.9653 |
1.8076 |
3.9938 |
| 1.8158 |
3.2339 |
2.6760 |
| H9 |
2.4935 |
3.0694 |
3.8342 |
1.1031 |
2.9653 |
1.8076 |
3.9938 |
1.8158 |
| 2.6760 |
3.2339 |
| H10 |
2.4935 |
3.0694 |
3.8342 |
2.9653 |
1.1031 |
3.9938 |
1.8076 |
3.2339 |
2.6760 |
| 1.8158 |
| H11 |
2.4935 |
3.8342 |
3.0694 |
2.9653 |
1.1031 |
3.9938 |
1.8076 |
2.6760 |
3.2339 |
1.8158 |
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Maximum atom distance is 4.7396Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.775 |
|
O2 |
S1 |
C4 |
109.015 |
|
O2 |
S1 |
C5 |
109.015 |
|
O3 |
S1 |
C4 |
109.015 |
|
O3 |
S1 |
C5 |
109.015 |
|
C4 |
S1 |
C5 |
95.913 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
107.887 |
|
S1 |
C4 |
H8 |
108.981 |
|
S1 |
C4 |
H9 |
108.981 |
|
S1 |
C5 |
H7 |
107.887 |
|
S1 |
C5 |
H10 |
108.981 |
|
S1 |
C5 |
H11 |
108.981 |
|
H6 |
C4 |
H8 |
110.072 |
|
H6 |
C4 |
H9 |
110.072 |
|
H7 |
C5 |
H10 |
110.072 |
|
H7 |
C5 |
H11 |
110.072 |
|
H8 |
C4 |
H9 |
110.785 |
|
H10 |
C5 |
H11 |
110.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.