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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/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 |
0.1571 |
|
0.1571 |
0.0000 |
0.0000 |
| O2 |
-1.4477 |
0.0000 |
0.9768 |
|
0.9768 |
-1.4477 |
0.0000 |
| O3 |
1.4477 |
0.0000 |
0.9768 |
|
0.9768 |
1.4477 |
0.0000 |
| C4 |
0.0000 |
1.4666 |
-0.9474 |
|
-0.9474 |
0.0000 |
1.4666 |
| C5 |
0.0000 |
-1.4666 |
-0.9474 |
|
-0.9474 |
0.0000 |
-1.4666 |
| H6 |
0.0000 |
2.3255 |
-0.2976 |
|
-0.2976 |
0.0000 |
2.3255 |
| H7 |
0.0000 |
-2.3255 |
-0.2976 |
|
-0.2976 |
0.0000 |
-2.3255 |
| H8 |
0.8953 |
1.4406 |
-1.5446 |
|
-1.5446 |
0.8953 |
1.4406 |
| H9 |
-0.8953 |
1.4406 |
-1.5446 |
|
-1.5446 |
-0.8953 |
1.4406 |
| H10 |
-0.8953 |
-1.4406 |
-1.5446 |
|
-1.5446 |
-0.8953 |
-1.4406 |
| H11 |
0.8953 |
-1.4406 |
-1.5446 |
|
-1.5446 |
0.8953 |
-1.4406 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6637 |
1.6637 |
1.8360 |
1.8360 |
2.3696 |
2.3696 |
2.4026 |
2.4026 |
2.4026 |
2.4026 |
| O2 |
1.6637 |
| 2.8954 |
2.8194 |
2.8194 |
3.0212 |
3.0212 |
3.7313 |
2.9560 |
2.9560 |
3.7313 |
| O3 |
1.6637 |
2.8954 |
| 2.8194 |
2.8194 |
3.0212 |
3.0212 |
2.9560 |
3.7313 |
3.7313 |
2.9560 |
| C4 |
1.8360 |
2.8194 |
2.8194 |
| 2.9332 |
1.0770 |
3.8474 |
1.0765 |
1.0765 |
3.1000 |
3.1000 |
| C5 |
1.8360 |
2.8194 |
2.8194 |
2.9332 |
| 3.8474 |
1.0770 |
3.1000 |
3.1000 |
1.0765 |
1.0765 |
| H6 |
2.3696 |
3.0212 |
3.0212 |
1.0770 |
3.8474 |
| 4.6510 |
1.7719 |
1.7719 |
4.0669 |
4.0669 |
| H7 |
2.3696 |
3.0212 |
3.0212 |
3.8474 |
1.0770 |
4.6510 |
| 4.0669 |
4.0669 |
1.7719 |
1.7719 |
| H8 |
2.4026 |
3.7313 |
2.9560 |
1.0765 |
3.1000 |
1.7719 |
4.0669 |
| 1.7906 |
3.3922 |
2.8811 |
| H9 |
2.4026 |
2.9560 |
3.7313 |
1.0765 |
3.1000 |
1.7719 |
4.0669 |
1.7906 |
| 2.8811 |
3.3922 |
| H10 |
2.4026 |
2.9560 |
3.7313 |
3.1000 |
1.0765 |
4.0669 |
1.7719 |
3.3922 |
2.8811 |
| 1.7906 |
| H11 |
2.4026 |
3.7313 |
2.9560 |
3.1000 |
1.0765 |
4.0669 |
1.7719 |
2.8811 |
3.3922 |
1.7906 |
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Maximum atom distance is 4.6510Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.964 |
|
O2 |
S1 |
C4 |
107.241 |
|
O2 |
S1 |
C5 |
107.241 |
|
O3 |
S1 |
C4 |
107.241 |
|
O3 |
S1 |
C5 |
107.241 |
|
C4 |
S1 |
C5 |
106.034 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.909 |
|
S1 |
C4 |
H8 |
108.325 |
|
S1 |
C4 |
H9 |
108.325 |
|
S1 |
C5 |
H7 |
105.909 |
|
S1 |
C5 |
H10 |
108.325 |
|
S1 |
C5 |
H11 |
108.325 |
|
H6 |
C4 |
H8 |
110.733 |
|
H6 |
C4 |
H9 |
110.733 |
|
H7 |
C5 |
H10 |
110.733 |
|
H7 |
C5 |
H11 |
110.733 |
|
H8 |
C4 |
H9 |
112.535 |
|
H10 |
C5 |
H11 |
112.535 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.