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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
CCD/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1895 |
|
0.0000 |
0.1895 |
0.0000 |
| O2 |
-1.2509 |
0.0000 |
0.9081 |
|
0.0000 |
0.9081 |
-1.2509 |
| O3 |
1.2509 |
0.0000 |
0.9081 |
|
0.0000 |
0.9081 |
1.2509 |
| C4 |
0.0000 |
1.3948 |
-0.9115 |
|
1.3948 |
-0.9115 |
0.0000 |
| C5 |
0.0000 |
-1.3948 |
-0.9115 |
|
-1.3948 |
-0.9115 |
0.0000 |
| H6 |
0.0000 |
2.2742 |
-0.2719 |
|
2.2742 |
-0.2719 |
0.0000 |
| H7 |
0.0000 |
-2.2742 |
-0.2719 |
|
-2.2742 |
-0.2719 |
0.0000 |
| H8 |
0.8997 |
1.3738 |
-1.5200 |
|
1.3738 |
-1.5200 |
0.8997 |
| H9 |
-0.8997 |
1.3738 |
-1.5200 |
|
1.3738 |
-1.5200 |
-0.8997 |
| H10 |
-0.8997 |
-1.3738 |
-1.5200 |
|
-1.3738 |
-1.5200 |
-0.8997 |
| H11 |
0.8997 |
-1.3738 |
-1.5200 |
|
-1.3738 |
-1.5200 |
0.8997 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4425 |
1.4425 |
1.7770 |
1.7770 |
2.3206 |
2.3206 |
2.3705 |
2.3705 |
2.3705 |
2.3705 |
| O2 |
1.4425 |
| 2.5017 |
2.6117 |
2.6117 |
2.8512 |
2.8512 |
3.5224 |
2.8118 |
2.8118 |
3.5224 |
| O3 |
1.4425 |
2.5017 |
| 2.6117 |
2.6117 |
2.8512 |
2.8512 |
2.8118 |
3.5224 |
3.5224 |
2.8118 |
| C4 |
1.7770 |
2.6117 |
2.6117 |
| 2.7895 |
1.0875 |
3.7243 |
1.0863 |
1.0863 |
2.9740 |
2.9740 |
| C5 |
1.7770 |
2.6117 |
2.6117 |
2.7895 |
| 3.7243 |
1.0875 |
2.9740 |
2.9740 |
1.0863 |
1.0863 |
| H6 |
2.3206 |
2.8512 |
2.8512 |
1.0875 |
3.7243 |
| 4.5485 |
1.7827 |
1.7827 |
3.9592 |
3.9592 |
| H7 |
2.3206 |
2.8512 |
2.8512 |
3.7243 |
1.0875 |
4.5485 |
| 3.9592 |
3.9592 |
1.7827 |
1.7827 |
| H8 |
2.3705 |
3.5224 |
2.8118 |
1.0863 |
2.9740 |
1.7827 |
3.9592 |
| 1.7993 |
3.2843 |
2.7475 |
| H9 |
2.3705 |
2.8118 |
3.5224 |
1.0863 |
2.9740 |
1.7827 |
3.9592 |
1.7993 |
| 2.7475 |
3.2843 |
| H10 |
2.3705 |
2.8118 |
3.5224 |
2.9740 |
1.0863 |
3.9592 |
1.7827 |
3.2843 |
2.7475 |
| 1.7993 |
| H11 |
2.3705 |
3.5224 |
2.8118 |
2.9740 |
1.0863 |
3.9592 |
1.7827 |
2.7475 |
3.2843 |
1.7993 |
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Maximum atom distance is 4.5485Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.253 |
|
O2 |
S1 |
C4 |
107.976 |
|
O2 |
S1 |
C5 |
107.976 |
|
O3 |
S1 |
C4 |
107.976 |
|
O3 |
S1 |
C5 |
107.976 |
|
C4 |
S1 |
C5 |
103.423 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.683 |
|
S1 |
C4 |
H8 |
109.384 |
|
S1 |
C4 |
H9 |
109.384 |
|
S1 |
C5 |
H7 |
105.683 |
|
S1 |
C5 |
H10 |
109.384 |
|
S1 |
C5 |
H11 |
109.384 |
|
H6 |
C4 |
H8 |
110.187 |
|
H6 |
C4 |
H9 |
110.187 |
|
H7 |
C5 |
H10 |
110.187 |
|
H7 |
C5 |
H11 |
110.187 |
|
H8 |
C4 |
H9 |
111.825 |
|
H10 |
C5 |
H11 |
111.825 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.