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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
BLYP/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 |
0.1967 |
|
0.1967 |
0.0000 |
0.0000 |
| O2 |
-1.4442 |
0.0000 |
1.0112 |
|
1.0112 |
-1.4442 |
0.0000 |
| O3 |
1.4442 |
0.0000 |
1.0112 |
|
1.0112 |
1.4442 |
0.0000 |
| C4 |
0.0000 |
1.5232 |
-1.0136 |
|
-1.0136 |
0.0000 |
1.5232 |
| C5 |
0.0000 |
-1.5232 |
-1.0136 |
|
-1.0136 |
0.0000 |
-1.5232 |
| H6 |
0.0000 |
2.4006 |
-0.3569 |
|
-0.3569 |
0.0000 |
2.4006 |
| H7 |
0.0000 |
-2.4006 |
-0.3569 |
|
-0.3569 |
0.0000 |
-2.4006 |
| H8 |
0.9162 |
1.4583 |
-1.6122 |
|
-1.6122 |
0.9162 |
1.4583 |
| H9 |
-0.9162 |
1.4583 |
-1.6122 |
|
-1.6122 |
-0.9162 |
1.4583 |
| H10 |
-0.9162 |
-1.4583 |
-1.6122 |
|
-1.6122 |
-0.9162 |
-1.4583 |
| H11 |
0.9162 |
-1.4583 |
-1.6122 |
|
-1.6122 |
0.9162 |
-1.4583 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6580 |
1.6580 |
1.9455 |
1.9455 |
2.4636 |
2.4636 |
2.4977 |
2.4977 |
2.4977 |
2.4977 |
| O2 |
1.6580 |
| 2.8883 |
2.9165 |
2.9165 |
3.1177 |
3.1177 |
3.8185 |
3.0476 |
3.0476 |
3.8185 |
| O3 |
1.6580 |
2.8883 |
| 2.9165 |
2.9165 |
3.1177 |
3.1177 |
3.0476 |
3.8185 |
3.8185 |
3.0476 |
| C4 |
1.9455 |
2.9165 |
2.9165 |
| 3.0464 |
1.0959 |
3.9784 |
1.0964 |
1.0964 |
3.1761 |
3.1761 |
| C5 |
1.9455 |
2.9165 |
2.9165 |
3.0464 |
| 3.9784 |
1.0959 |
3.1761 |
3.1761 |
1.0964 |
1.0964 |
| H6 |
2.4636 |
3.1177 |
3.1177 |
1.0959 |
3.9784 |
| 4.8011 |
1.8174 |
1.8174 |
4.1601 |
4.1601 |
| H7 |
2.4636 |
3.1177 |
3.1177 |
3.9784 |
1.0959 |
4.8011 |
| 4.1601 |
4.1601 |
1.8174 |
1.8174 |
| H8 |
2.4977 |
3.8185 |
3.0476 |
1.0964 |
3.1761 |
1.8174 |
4.1601 |
| 1.8325 |
3.4445 |
2.9167 |
| H9 |
2.4977 |
3.0476 |
3.8185 |
1.0964 |
3.1761 |
1.8174 |
4.1601 |
1.8325 |
| 2.9167 |
3.4445 |
| H10 |
2.4977 |
3.0476 |
3.8185 |
3.1761 |
1.0964 |
4.1601 |
1.8174 |
3.4445 |
2.9167 |
| 1.8325 |
| H11 |
2.4977 |
3.8185 |
3.0476 |
3.1761 |
1.0964 |
4.1601 |
1.8174 |
2.9167 |
3.4445 |
1.8325 |
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Maximum atom distance is 4.8011Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.157 |
|
O2 |
S1 |
C4 |
107.795 |
|
O2 |
S1 |
C5 |
107.795 |
|
O3 |
S1 |
C4 |
107.795 |
|
O3 |
S1 |
C5 |
107.795 |
|
C4 |
S1 |
C5 |
103.058 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
104.714 |
|
S1 |
C4 |
H8 |
107.058 |
|
S1 |
C4 |
H9 |
107.058 |
|
S1 |
C5 |
H7 |
104.714 |
|
S1 |
C5 |
H10 |
107.058 |
|
S1 |
C5 |
H11 |
107.058 |
|
H6 |
C4 |
H8 |
111.997 |
|
H6 |
C4 |
H9 |
111.997 |
|
H7 |
C5 |
H10 |
111.997 |
|
H7 |
C5 |
H11 |
111.997 |
|
H8 |
C4 |
H9 |
113.378 |
|
H10 |
C5 |
H11 |
113.378 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.