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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/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1833 |
|
0.1833 |
0.0000 |
0.0000 |
| O2 |
-1.2486 |
0.0000 |
0.9088 |
|
0.9088 |
-1.2486 |
0.0000 |
| O3 |
1.2486 |
0.0000 |
0.9088 |
|
0.9088 |
1.2486 |
0.0000 |
| C4 |
0.0000 |
1.4102 |
-0.9072 |
|
-0.9072 |
0.0000 |
1.4102 |
| C5 |
0.0000 |
-1.4102 |
-0.9072 |
|
-0.9072 |
0.0000 |
-1.4102 |
| H6 |
0.0000 |
2.2815 |
-0.2675 |
|
-0.2675 |
0.0000 |
2.2815 |
| H7 |
0.0000 |
-2.2815 |
-0.2675 |
|
-0.2675 |
0.0000 |
-2.2815 |
| H8 |
0.8937 |
1.3933 |
-1.5134 |
|
-1.5134 |
0.8937 |
1.3933 |
| H9 |
-0.8937 |
1.3933 |
-1.5134 |
|
-1.5134 |
-0.8937 |
1.3933 |
| H10 |
-0.8937 |
-1.3933 |
-1.5134 |
|
-1.5134 |
-0.8937 |
-1.3933 |
| H11 |
0.8937 |
-1.3933 |
-1.5134 |
|
-1.5134 |
0.8937 |
-1.3933 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4441 |
1.4441 |
1.7826 |
1.7826 |
2.3256 |
2.3256 |
2.3704 |
2.3704 |
2.3704 |
2.3704 |
| O2 |
1.4441 |
| 2.4972 |
2.6164 |
2.6164 |
2.8545 |
2.8545 |
3.5211 |
2.8168 |
2.8168 |
3.5211 |
| O3 |
1.4441 |
2.4972 |
| 2.6164 |
2.6164 |
2.8545 |
2.8545 |
2.8168 |
3.5211 |
3.5211 |
2.8168 |
| C4 |
1.7826 |
2.6164 |
2.6164 |
| 2.8204 |
1.0809 |
3.7468 |
1.0801 |
1.0801 |
3.0043 |
3.0043 |
| C5 |
1.7826 |
2.6164 |
2.6164 |
2.8204 |
| 3.7468 |
1.0809 |
3.0043 |
3.0043 |
1.0801 |
1.0801 |
| H6 |
2.3256 |
2.8545 |
2.8545 |
1.0809 |
3.7468 |
| 4.5631 |
1.7720 |
1.7720 |
3.9819 |
3.9819 |
| H7 |
2.3256 |
2.8545 |
2.8545 |
3.7468 |
1.0809 |
4.5631 |
| 3.9819 |
3.9819 |
1.7720 |
1.7720 |
| H8 |
2.3704 |
3.5211 |
2.8168 |
1.0801 |
3.0043 |
1.7720 |
3.9819 |
| 1.7874 |
3.3106 |
2.7866 |
| H9 |
2.3704 |
2.8168 |
3.5211 |
1.0801 |
3.0043 |
1.7720 |
3.9819 |
1.7874 |
| 2.7866 |
3.3106 |
| H10 |
2.3704 |
2.8168 |
3.5211 |
3.0043 |
1.0801 |
3.9819 |
1.7720 |
3.3106 |
2.7866 |
| 1.7874 |
| H11 |
2.3704 |
3.5211 |
2.8168 |
3.0043 |
1.0801 |
3.9819 |
1.7720 |
2.7866 |
3.3106 |
1.7874 |
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Maximum atom distance is 4.5631Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
119.679 |
|
O2 |
S1 |
C4 |
107.899 |
|
O2 |
S1 |
C5 |
107.899 |
|
O3 |
S1 |
C4 |
107.899 |
|
O3 |
S1 |
C5 |
107.899 |
|
C4 |
S1 |
C5 |
104.573 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.002 |
|
S1 |
C4 |
H8 |
109.326 |
|
S1 |
C4 |
H9 |
109.326 |
|
S1 |
C5 |
H7 |
106.002 |
|
S1 |
C5 |
H10 |
109.326 |
|
S1 |
C5 |
H11 |
109.326 |
|
H6 |
C4 |
H8 |
110.170 |
|
H6 |
C4 |
H9 |
110.170 |
|
H7 |
C5 |
H10 |
110.170 |
|
H7 |
C5 |
H11 |
110.170 |
|
H8 |
C4 |
H9 |
111.679 |
|
H10 |
C5 |
H11 |
111.679 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.