|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H6O2S (Dimethyl sulfone)
1A1 C2V
1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N
CBS-Q
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1866 |
|
0.1866 |
0.0000 |
0.0000 |
| O2 |
-1.2417 |
0.0000 |
0.9050 |
|
0.9050 |
-1.2417 |
0.0000 |
| O3 |
1.2417 |
0.0000 |
0.9050 |
|
0.9050 |
1.2417 |
0.0000 |
| C4 |
0.0000 |
1.4017 |
-0.9049 |
|
-0.9049 |
0.0000 |
1.4017 |
| C5 |
0.0000 |
-1.4017 |
-0.9049 |
|
-0.9049 |
0.0000 |
-1.4017 |
| H6 |
0.0000 |
2.2828 |
-0.2718 |
|
-0.2718 |
0.0000 |
2.2828 |
| H7 |
0.0000 |
-2.2828 |
-0.2718 |
|
-0.2718 |
0.0000 |
-2.2828 |
| H8 |
0.8952 |
1.3888 |
-1.5159 |
|
-1.5159 |
0.8952 |
1.3888 |
| H9 |
-0.8952 |
1.3888 |
-1.5159 |
|
-1.5159 |
-0.8952 |
1.3888 |
| H10 |
-0.8952 |
-1.3888 |
-1.5159 |
|
-1.5159 |
-0.8952 |
-1.3888 |
| H11 |
0.8952 |
-1.3888 |
-1.5159 |
|
-1.5159 |
0.8952 |
-1.3888 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4345 |
1.4345 |
1.7765 |
1.7765 |
2.3284 |
2.3284 |
2.3725 |
2.3725 |
2.3725 |
2.3725 |
| O2 |
1.4345 |
| 2.4834 |
2.6042 |
2.6042 |
2.8527 |
2.8527 |
3.5151 |
2.8124 |
2.8124 |
3.5151 |
| O3 |
1.4345 |
2.4834 |
| 2.6042 |
2.6042 |
2.8527 |
2.8527 |
2.8124 |
3.5151 |
3.5151 |
2.8124 |
| C4 |
1.7765 |
2.6042 |
2.6042 |
| 2.8033 |
1.0850 |
3.7384 |
1.0839 |
1.0839 |
2.9936 |
2.9936 |
| C5 |
1.7765 |
2.6042 |
2.6042 |
2.8033 |
| 3.7384 |
1.0850 |
2.9936 |
2.9936 |
1.0839 |
1.0839 |
| H6 |
2.3284 |
2.8527 |
2.8527 |
1.0850 |
3.7384 |
| 4.5656 |
1.7743 |
1.7743 |
3.9787 |
3.9787 |
| H7 |
2.3284 |
2.8527 |
2.8527 |
3.7384 |
1.0850 |
4.5656 |
| 3.9787 |
3.9787 |
1.7743 |
1.7743 |
| H8 |
2.3725 |
3.5151 |
2.8124 |
1.0839 |
2.9936 |
1.7743 |
3.9787 |
| 1.7903 |
3.3047 |
2.7777 |
| H9 |
2.3725 |
2.8124 |
3.5151 |
1.0839 |
2.9936 |
1.7743 |
3.9787 |
1.7903 |
| 2.7777 |
3.3047 |
| H10 |
2.3725 |
2.8124 |
3.5151 |
2.9936 |
1.0839 |
3.9787 |
1.7743 |
3.3047 |
2.7777 |
| 1.7903 |
| H11 |
2.3725 |
3.5151 |
2.8124 |
2.9936 |
1.0839 |
3.9787 |
1.7743 |
2.7777 |
3.3047 |
1.7903 |
|
Maximum atom distance is 4.5656Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
119.902 |
|
O2 |
S1 |
C4 |
107.918 |
|
O2 |
S1 |
C5 |
107.918 |
|
O3 |
S1 |
C4 |
107.918 |
|
O3 |
S1 |
C5 |
107.918 |
|
C4 |
S1 |
C5 |
104.182 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.396 |
|
S1 |
C4 |
H8 |
109.696 |
|
S1 |
C4 |
H9 |
109.696 |
|
S1 |
C5 |
H7 |
106.396 |
|
S1 |
C5 |
H10 |
109.696 |
|
S1 |
C5 |
H11 |
109.696 |
|
H6 |
C4 |
H8 |
109.788 |
|
H6 |
C4 |
H9 |
109.788 |
|
H7 |
C5 |
H10 |
109.788 |
|
H7 |
C5 |
H11 |
109.788 |
|
H8 |
C4 |
H9 |
111.353 |
|
H10 |
C5 |
H11 |
111.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.