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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
B2PLYP/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 |
0.1926 |
|
0.1926 |
0.0000 |
0.0000 |
| O2 |
-1.2792 |
0.0000 |
0.9170 |
|
0.9170 |
-1.2792 |
0.0000 |
| O3 |
1.2792 |
0.0000 |
0.9170 |
|
0.9170 |
1.2792 |
0.0000 |
| C4 |
0.0000 |
1.4126 |
-0.9205 |
|
-0.9205 |
0.0000 |
1.4126 |
| C5 |
0.0000 |
-1.4126 |
-0.9205 |
|
-0.9205 |
0.0000 |
-1.4126 |
| H6 |
0.0000 |
2.2984 |
-0.2840 |
|
-0.2840 |
0.0000 |
2.2984 |
| H7 |
0.0000 |
-2.2984 |
-0.2840 |
|
-0.2840 |
0.0000 |
-2.2984 |
| H8 |
0.9006 |
1.3959 |
-1.5347 |
|
-1.5347 |
0.9006 |
1.3959 |
| H9 |
-0.9006 |
1.3959 |
-1.5347 |
|
-1.5347 |
-0.9006 |
1.3959 |
| H10 |
-0.9006 |
-1.3959 |
-1.5347 |
|
-1.5347 |
-0.9006 |
-1.3959 |
| H11 |
0.9006 |
-1.3959 |
-1.5347 |
|
-1.5347 |
0.9006 |
-1.3959 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4701 |
1.4701 |
1.7984 |
1.7984 |
2.3472 |
2.3472 |
2.3964 |
2.3964 |
2.3964 |
2.3964 |
| O2 |
1.4701 |
| 2.5585 |
2.6473 |
2.6473 |
2.8916 |
2.8916 |
3.5652 |
2.8465 |
2.8465 |
3.5652 |
| O3 |
1.4701 |
2.5585 |
| 2.6473 |
2.6473 |
2.8916 |
2.8916 |
2.8465 |
3.5652 |
3.5652 |
2.8465 |
| C4 |
1.7984 |
2.6473 |
2.6473 |
| 2.8251 |
1.0908 |
3.7651 |
1.0902 |
1.0902 |
3.0126 |
3.0126 |
| C5 |
1.7984 |
2.6473 |
2.6473 |
2.8251 |
| 3.7651 |
1.0908 |
3.0126 |
3.0126 |
1.0902 |
1.0902 |
| H6 |
2.3472 |
2.8916 |
2.8916 |
1.0908 |
3.7651 |
| 4.5967 |
1.7860 |
1.7860 |
4.0028 |
4.0028 |
| H7 |
2.3472 |
2.8916 |
2.8916 |
3.7651 |
1.0908 |
4.5967 |
| 4.0028 |
4.0028 |
1.7860 |
1.7860 |
| H8 |
2.3964 |
3.5652 |
2.8465 |
1.0902 |
3.0126 |
1.7860 |
4.0028 |
| 1.8013 |
3.3224 |
2.7917 |
| H9 |
2.3964 |
2.8465 |
3.5652 |
1.0902 |
3.0126 |
1.7860 |
4.0028 |
1.8013 |
| 2.7917 |
3.3224 |
| H10 |
2.3964 |
2.8465 |
3.5652 |
3.0126 |
1.0902 |
4.0028 |
1.7860 |
3.3224 |
2.7917 |
| 1.8013 |
| H11 |
2.3964 |
3.5652 |
2.8465 |
3.0126 |
1.0902 |
4.0028 |
1.7860 |
2.7917 |
3.3224 |
1.8013 |
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Maximum atom distance is 4.5967Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.954 |
|
O2 |
S1 |
C4 |
107.757 |
|
O2 |
S1 |
C5 |
107.757 |
|
O3 |
S1 |
C4 |
107.757 |
|
O3 |
S1 |
C5 |
107.757 |
|
C4 |
S1 |
C5 |
103.525 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.061 |
|
S1 |
C4 |
H8 |
109.671 |
|
S1 |
C4 |
H9 |
109.671 |
|
S1 |
C5 |
H7 |
106.061 |
|
S1 |
C5 |
H10 |
109.671 |
|
S1 |
C5 |
H11 |
109.671 |
|
H6 |
C4 |
H8 |
109.948 |
|
H6 |
C4 |
H9 |
109.948 |
|
H7 |
C5 |
H10 |
109.948 |
|
H7 |
C5 |
H11 |
109.948 |
|
H8 |
C4 |
H9 |
111.401 |
|
H10 |
C5 |
H11 |
111.401 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.