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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
wB97X-D/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1938 |
|
0.1938 |
0.0000 |
0.0000 |
| O2 |
-1.2488 |
0.0000 |
0.9074 |
|
0.9074 |
-1.2488 |
0.0000 |
| O3 |
1.2488 |
0.0000 |
0.9074 |
|
0.9074 |
1.2488 |
0.0000 |
| C4 |
0.0000 |
1.3974 |
-0.9137 |
|
-0.9137 |
0.0000 |
1.3974 |
| C5 |
0.0000 |
-1.3974 |
-0.9137 |
|
-0.9137 |
0.0000 |
-1.3974 |
| H6 |
0.0000 |
2.2826 |
-0.2755 |
|
-0.2755 |
0.0000 |
2.2826 |
| H7 |
0.0000 |
-2.2826 |
-0.2755 |
|
-0.2755 |
0.0000 |
-2.2826 |
| H8 |
0.9020 |
1.3763 |
-1.5260 |
|
-1.5260 |
0.9020 |
1.3763 |
| H9 |
-0.9020 |
1.3763 |
-1.5260 |
|
-1.5260 |
-0.9020 |
1.3763 |
| H10 |
-0.9020 |
-1.3763 |
-1.5260 |
|
-1.5260 |
-0.9020 |
-1.3763 |
| H11 |
0.9020 |
-1.3763 |
-1.5260 |
|
-1.5260 |
0.9020 |
-1.3763 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4383 |
1.4383 |
1.7831 |
1.7831 |
2.3304 |
2.3304 |
2.3803 |
2.3803 |
2.3803 |
2.3803 |
| O2 |
1.4383 |
| 2.4976 |
2.6131 |
2.6131 |
2.8581 |
2.8581 |
3.5273 |
2.8171 |
2.8171 |
3.5273 |
| O3 |
1.4383 |
2.4976 |
| 2.6131 |
2.6131 |
2.8581 |
2.8581 |
2.8171 |
3.5273 |
3.5273 |
2.8171 |
| C4 |
1.7831 |
2.6131 |
2.6131 |
| 2.7949 |
1.0912 |
3.7350 |
1.0904 |
1.0904 |
2.9803 |
2.9803 |
| C5 |
1.7831 |
2.6131 |
2.6131 |
2.7949 |
| 3.7350 |
1.0912 |
2.9803 |
2.9803 |
1.0904 |
1.0904 |
| H6 |
2.3304 |
2.8581 |
2.8581 |
1.0912 |
3.7350 |
| 4.5652 |
1.7885 |
1.7885 |
3.9705 |
3.9705 |
| H7 |
2.3304 |
2.8581 |
2.8581 |
3.7350 |
1.0912 |
4.5652 |
| 3.9705 |
3.9705 |
1.7885 |
1.7885 |
| H8 |
2.3803 |
3.5273 |
2.8171 |
1.0904 |
2.9803 |
1.7885 |
3.9705 |
| 1.8040 |
3.2911 |
2.7526 |
| H9 |
2.3803 |
2.8171 |
3.5273 |
1.0904 |
2.9803 |
1.7885 |
3.9705 |
1.8040 |
| 2.7526 |
3.2911 |
| H10 |
2.3803 |
2.8171 |
3.5273 |
2.9803 |
1.0904 |
3.9705 |
1.7885 |
3.2911 |
2.7526 |
| 1.8040 |
| H11 |
2.3803 |
3.5273 |
2.8171 |
2.9803 |
1.0904 |
3.9705 |
1.7885 |
2.7526 |
3.2911 |
1.8040 |
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Maximum atom distance is 4.5652Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.514 |
|
O2 |
S1 |
C4 |
107.947 |
|
O2 |
S1 |
C5 |
107.947 |
|
O3 |
S1 |
C4 |
107.947 |
|
O3 |
S1 |
C5 |
107.947 |
|
C4 |
S1 |
C5 |
103.205 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.812 |
|
S1 |
C4 |
H8 |
109.487 |
|
S1 |
C4 |
H9 |
109.487 |
|
S1 |
C5 |
H7 |
105.812 |
|
S1 |
C5 |
H10 |
109.487 |
|
S1 |
C5 |
H11 |
109.487 |
|
H6 |
C4 |
H8 |
110.130 |
|
H6 |
C4 |
H9 |
110.130 |
|
H7 |
C5 |
H10 |
110.130 |
|
H7 |
C5 |
H11 |
110.130 |
|
H8 |
C4 |
H9 |
111.626 |
|
H10 |
C5 |
H11 |
111.626 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.