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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
PBEPBEultrafine/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.2149 |
|
0.2149 |
0.0000 |
0.0000 |
| O2 |
-1.3839 |
0.0000 |
1.0184 |
|
1.0184 |
-1.3839 |
0.0000 |
| O3 |
1.3839 |
0.0000 |
1.0184 |
|
1.0184 |
1.3839 |
0.0000 |
| C4 |
0.0000 |
1.4589 |
-1.0298 |
|
-1.0298 |
0.0000 |
1.4589 |
| C5 |
0.0000 |
-1.4589 |
-1.0298 |
|
-1.0298 |
0.0000 |
-1.4589 |
| H6 |
0.0000 |
2.3746 |
-0.4231 |
|
-0.4231 |
0.0000 |
2.3746 |
| H7 |
0.0000 |
-2.3746 |
-0.4231 |
|
-0.4231 |
0.0000 |
-2.3746 |
| H8 |
0.9150 |
1.3759 |
-1.6321 |
|
-1.6321 |
0.9150 |
1.3759 |
| H9 |
-0.9150 |
1.3759 |
-1.6321 |
|
-1.6321 |
-0.9150 |
1.3759 |
| H10 |
-0.9150 |
-1.3759 |
-1.6321 |
|
-1.6321 |
-0.9150 |
-1.3759 |
| H11 |
0.9150 |
-1.3759 |
-1.6321 |
|
-1.6321 |
0.9150 |
-1.3759 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6003 |
1.6003 |
1.9178 |
1.9178 |
2.4588 |
2.4588 |
2.4783 |
2.4783 |
2.4783 |
2.4783 |
| O2 |
1.6003 |
| 2.7679 |
2.8704 |
2.8704 |
3.1036 |
3.1036 |
3.7688 |
3.0230 |
3.0230 |
3.7688 |
| O3 |
1.6003 |
2.7679 |
| 2.8704 |
2.8704 |
3.1036 |
3.1036 |
3.0230 |
3.7688 |
3.7688 |
3.0230 |
| C4 |
1.9178 |
2.8704 |
2.8704 |
| 2.9179 |
1.0985 |
3.8813 |
1.0985 |
1.0985 |
3.0391 |
3.0391 |
| C5 |
1.9178 |
2.8704 |
2.8704 |
2.9179 |
| 3.8813 |
1.0985 |
3.0391 |
3.0391 |
1.0985 |
1.0985 |
| H6 |
2.4588 |
3.1036 |
3.1036 |
1.0985 |
3.8813 |
| 4.7493 |
1.8156 |
1.8156 |
4.0454 |
4.0454 |
| H7 |
2.4588 |
3.1036 |
3.1036 |
3.8813 |
1.0985 |
4.7493 |
| 4.0454 |
4.0454 |
1.8156 |
1.8156 |
| H8 |
2.4783 |
3.7688 |
3.0230 |
1.0985 |
3.0391 |
1.8156 |
4.0454 |
| 1.8299 |
3.3048 |
2.7519 |
| H9 |
2.4783 |
3.0230 |
3.7688 |
1.0985 |
3.0391 |
1.8156 |
4.0454 |
1.8299 |
| 2.7519 |
3.3048 |
| H10 |
2.4783 |
3.0230 |
3.7688 |
3.0391 |
1.0985 |
4.0454 |
1.8156 |
3.3048 |
2.7519 |
| 1.8299 |
| H11 |
2.4783 |
3.7688 |
3.0230 |
3.0391 |
1.0985 |
4.0454 |
1.8156 |
2.7519 |
3.3048 |
1.8299 |
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Maximum atom distance is 4.7493Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
119.720 |
|
O2 |
S1 |
C4 |
109.020 |
|
O2 |
S1 |
C5 |
109.020 |
|
O3 |
S1 |
C4 |
109.020 |
|
O3 |
S1 |
C5 |
109.020 |
|
C4 |
S1 |
C5 |
99.061 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.003 |
|
S1 |
C4 |
H8 |
107.359 |
|
S1 |
C4 |
H9 |
107.359 |
|
S1 |
C5 |
H7 |
106.003 |
|
S1 |
C5 |
H10 |
107.359 |
|
S1 |
C5 |
H11 |
107.359 |
|
H6 |
C4 |
H8 |
111.457 |
|
H6 |
C4 |
H9 |
111.457 |
|
H7 |
C5 |
H10 |
111.457 |
|
H7 |
C5 |
H11 |
111.457 |
|
H8 |
C4 |
H9 |
112.794 |
|
H10 |
C5 |
H11 |
112.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.