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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
B3LYPultrafine/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1900 |
|
0.0000 |
0.1900 |
0.0000 |
| O2 |
-1.2513 |
0.0000 |
0.9090 |
|
0.0000 |
0.9090 |
-1.2513 |
| O3 |
1.2513 |
0.0000 |
0.9090 |
|
0.0000 |
0.9090 |
1.2513 |
| C4 |
0.0000 |
1.4086 |
-0.9128 |
|
1.4086 |
-0.9128 |
0.0000 |
| C5 |
0.0000 |
-1.4086 |
-0.9128 |
|
-1.4086 |
-0.9128 |
0.0000 |
| H6 |
0.0000 |
2.2856 |
-0.2683 |
|
2.2856 |
-0.2683 |
0.0000 |
| H7 |
0.0000 |
-2.2856 |
-0.2683 |
|
-2.2856 |
-0.2683 |
0.0000 |
| H8 |
0.8994 |
1.3946 |
-1.5236 |
|
1.3946 |
-1.5236 |
0.8994 |
| H9 |
-0.8994 |
1.3946 |
-1.5236 |
|
1.3946 |
-1.5236 |
-0.8994 |
| H10 |
-0.8994 |
-1.3946 |
-1.5236 |
|
-1.3946 |
-1.5236 |
-0.8994 |
| H11 |
0.8994 |
-1.3946 |
-1.5236 |
|
-1.3946 |
-1.5236 |
0.8994 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4432 |
1.4432 |
1.7889 |
1.7889 |
2.3311 |
2.3311 |
2.3854 |
2.3854 |
2.3854 |
2.3854 |
| O2 |
1.4432 |
| 2.5026 |
2.6209 |
2.6209 |
2.8594 |
2.8594 |
3.5339 |
2.8261 |
2.8261 |
3.5339 |
| O3 |
1.4432 |
2.5026 |
| 2.6209 |
2.6209 |
2.8594 |
2.8594 |
2.8261 |
3.5339 |
3.5339 |
2.8261 |
| C4 |
1.7889 |
2.6209 |
2.6209 |
| 2.8172 |
1.0884 |
3.7500 |
1.0873 |
1.0873 |
3.0066 |
3.0066 |
| C5 |
1.7889 |
2.6209 |
2.6209 |
2.8172 |
| 3.7500 |
1.0884 |
3.0066 |
3.0066 |
1.0873 |
1.0873 |
| H6 |
2.3311 |
2.8594 |
2.8594 |
1.0884 |
3.7500 |
| 4.5713 |
1.7829 |
1.7829 |
3.9911 |
3.9911 |
| H7 |
2.3311 |
2.8594 |
2.8594 |
3.7500 |
1.0884 |
4.5713 |
| 3.9911 |
3.9911 |
1.7829 |
1.7829 |
| H8 |
2.3854 |
3.5339 |
2.8261 |
1.0873 |
3.0066 |
1.7829 |
3.9911 |
| 1.7988 |
3.3188 |
2.7891 |
| H9 |
2.3854 |
2.8261 |
3.5339 |
1.0873 |
3.0066 |
1.7829 |
3.9911 |
1.7988 |
| 2.7891 |
3.3188 |
| H10 |
2.3854 |
2.8261 |
3.5339 |
3.0066 |
1.0873 |
3.9911 |
1.7829 |
3.3188 |
2.7891 |
| 1.7988 |
| H11 |
2.3854 |
3.5339 |
2.8261 |
3.0066 |
1.0873 |
3.9911 |
1.7829 |
2.7891 |
3.3188 |
1.7988 |
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Maximum atom distance is 4.5713Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.234 |
|
O2 |
S1 |
C4 |
107.886 |
|
O2 |
S1 |
C5 |
107.886 |
|
O3 |
S1 |
C4 |
107.886 |
|
O3 |
S1 |
C5 |
107.886 |
|
C4 |
S1 |
C5 |
103.885 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.632 |
|
S1 |
C4 |
H8 |
109.644 |
|
S1 |
C4 |
H9 |
109.644 |
|
S1 |
C5 |
H7 |
105.632 |
|
S1 |
C5 |
H10 |
109.644 |
|
S1 |
C5 |
H11 |
109.644 |
|
H6 |
C4 |
H8 |
110.065 |
|
H6 |
C4 |
H9 |
110.065 |
|
H7 |
C5 |
H10 |
110.065 |
|
H7 |
C5 |
H11 |
110.065 |
|
H8 |
C4 |
H9 |
111.617 |
|
H10 |
C5 |
H11 |
111.617 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.