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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=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 |
0.1921 |
|
0.1921 |
0.0000 |
0.0000 |
| O2 |
-1.2788 |
0.0000 |
0.9163 |
|
0.9163 |
-1.2788 |
0.0000 |
| O3 |
1.2788 |
0.0000 |
0.9163 |
|
0.9163 |
1.2788 |
0.0000 |
| C4 |
0.0000 |
1.4110 |
-0.9200 |
|
-0.9200 |
0.0000 |
1.4110 |
| C5 |
0.0000 |
-1.4110 |
-0.9200 |
|
-0.9200 |
0.0000 |
-1.4110 |
| H6 |
0.0000 |
2.2938 |
-0.2834 |
|
-0.2834 |
0.0000 |
2.2938 |
| H7 |
0.0000 |
-2.2938 |
-0.2834 |
|
-0.2834 |
0.0000 |
-2.2938 |
| H8 |
0.8992 |
1.3931 |
-1.5322 |
|
-1.5322 |
0.8992 |
1.3931 |
| H9 |
-0.8992 |
1.3931 |
-1.5322 |
|
-1.5322 |
-0.8992 |
1.3931 |
| H10 |
-0.8992 |
-1.3931 |
-1.5322 |
|
-1.5322 |
-0.8992 |
-1.3931 |
| H11 |
0.8992 |
-1.3931 |
-1.5322 |
|
-1.5322 |
0.8992 |
-1.3931 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4696 |
1.4696 |
1.7965 |
1.7965 |
2.3426 |
2.3426 |
2.3922 |
2.3922 |
2.3922 |
2.3922 |
| O2 |
1.4696 |
| 2.5575 |
2.6454 |
2.6454 |
2.8873 |
2.8873 |
3.5608 |
2.8425 |
2.8425 |
3.5608 |
| O3 |
1.4696 |
2.5575 |
| 2.6454 |
2.6454 |
2.8873 |
2.8873 |
2.8425 |
3.5608 |
3.5608 |
2.8425 |
| C4 |
1.7965 |
2.6454 |
2.6454 |
| 2.8219 |
1.0884 |
3.7591 |
1.0880 |
1.0880 |
3.0077 |
3.0077 |
| C5 |
1.7965 |
2.6454 |
2.6454 |
2.8219 |
| 3.7591 |
1.0884 |
3.0077 |
3.0077 |
1.0880 |
1.0880 |
| H6 |
2.3426 |
2.8873 |
2.8873 |
1.0884 |
3.7591 |
| 4.5877 |
1.7831 |
1.7831 |
3.9952 |
3.9952 |
| H7 |
2.3426 |
2.8873 |
2.8873 |
3.7591 |
1.0884 |
4.5877 |
| 3.9952 |
3.9952 |
1.7831 |
1.7831 |
| H8 |
2.3922 |
3.5608 |
2.8425 |
1.0880 |
3.0077 |
1.7831 |
3.9952 |
| 1.7985 |
3.3162 |
2.7861 |
| H9 |
2.3922 |
2.8425 |
3.5608 |
1.0880 |
3.0077 |
1.7831 |
3.9952 |
1.7985 |
| 2.7861 |
3.3162 |
| H10 |
2.3922 |
2.8425 |
3.5608 |
3.0077 |
1.0880 |
3.9952 |
1.7831 |
3.3162 |
2.7861 |
| 1.7985 |
| H11 |
2.3922 |
3.5608 |
2.8425 |
3.0077 |
1.0880 |
3.9952 |
1.7831 |
2.7861 |
3.3162 |
1.7985 |
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Maximum atom distance is 4.5877Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.951 |
|
O2 |
S1 |
C4 |
107.761 |
|
O2 |
S1 |
C5 |
107.761 |
|
O3 |
S1 |
C4 |
107.761 |
|
O3 |
S1 |
C5 |
107.761 |
|
C4 |
S1 |
C5 |
103.512 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.962 |
|
S1 |
C4 |
H8 |
109.596 |
|
S1 |
C4 |
H9 |
109.596 |
|
S1 |
C5 |
H7 |
105.962 |
|
S1 |
C5 |
H10 |
109.596 |
|
S1 |
C5 |
H11 |
109.596 |
|
H6 |
C4 |
H8 |
110.026 |
|
H6 |
C4 |
H9 |
110.026 |
|
H7 |
C5 |
H10 |
110.026 |
|
H7 |
C5 |
H11 |
110.026 |
|
H8 |
C4 |
H9 |
111.484 |
|
H10 |
C5 |
H11 |
111.484 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.