|
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
MP3=FULL/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 |
0.1888 |
|
0.1888 |
0.0000 |
0.0000 |
| O2 |
-1.2460 |
0.0000 |
0.9043 |
|
0.9043 |
-1.2460 |
0.0000 |
| O3 |
1.2460 |
0.0000 |
0.9043 |
|
0.9043 |
1.2460 |
0.0000 |
| C4 |
0.0000 |
1.3885 |
-0.9081 |
|
-0.9081 |
0.0000 |
1.3885 |
| C5 |
0.0000 |
-1.3885 |
-0.9081 |
|
-0.9081 |
0.0000 |
-1.3885 |
| H6 |
0.0000 |
2.2634 |
-0.2705 |
|
-0.2705 |
0.0000 |
2.2634 |
| H7 |
0.0000 |
-2.2634 |
-0.2705 |
|
-0.2705 |
0.0000 |
-2.2634 |
| H8 |
0.8960 |
1.3655 |
-1.5129 |
|
-1.5129 |
0.8960 |
1.3655 |
| H9 |
-0.8960 |
1.3655 |
-1.5129 |
|
-1.5129 |
-0.8960 |
1.3655 |
| H10 |
-0.8960 |
-1.3655 |
-1.5129 |
|
-1.5129 |
-0.8960 |
-1.3655 |
| H11 |
0.8960 |
-1.3655 |
-1.5129 |
|
-1.5129 |
0.8960 |
-1.3655 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4368 |
1.4368 |
1.7695 |
1.7695 |
2.3095 |
2.3095 |
2.3587 |
2.3587 |
2.3587 |
2.3587 |
| O2 |
1.4368 |
| 2.4919 |
2.6010 |
2.6010 |
2.8382 |
2.8382 |
3.5065 |
2.7982 |
2.7982 |
3.5065 |
| O3 |
1.4368 |
2.4919 |
| 2.6010 |
2.6010 |
2.8382 |
2.8382 |
2.7982 |
3.5065 |
3.5065 |
2.7982 |
| C4 |
1.7695 |
2.6010 |
2.6010 |
| 2.7771 |
1.0825 |
3.7071 |
1.0813 |
1.0813 |
2.9587 |
2.9587 |
| C5 |
1.7695 |
2.6010 |
2.6010 |
2.7771 |
| 3.7071 |
1.0825 |
2.9587 |
2.9587 |
1.0813 |
1.0813 |
| H6 |
2.3095 |
2.8382 |
2.8382 |
1.0825 |
3.7071 |
| 4.5268 |
1.7756 |
1.7756 |
3.9390 |
3.9390 |
| H7 |
2.3095 |
2.8382 |
2.8382 |
3.7071 |
1.0825 |
4.5268 |
| 3.9390 |
3.9390 |
1.7756 |
1.7756 |
| H8 |
2.3587 |
3.5065 |
2.7982 |
1.0813 |
2.9587 |
1.7756 |
3.9390 |
| 1.7921 |
3.2666 |
2.7311 |
| H9 |
2.3587 |
2.7982 |
3.5065 |
1.0813 |
2.9587 |
1.7756 |
3.9390 |
1.7921 |
| 2.7311 |
3.2666 |
| H10 |
2.3587 |
2.7982 |
3.5065 |
2.9587 |
1.0813 |
3.9390 |
1.7756 |
3.2666 |
2.7311 |
| 1.7921 |
| H11 |
2.3587 |
3.5065 |
2.7982 |
2.9587 |
1.0813 |
3.9390 |
1.7756 |
2.7311 |
3.2666 |
1.7921 |
|
Maximum atom distance is 4.5268Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.272 |
|
O2 |
S1 |
C4 |
107.979 |
|
O2 |
S1 |
C5 |
107.979 |
|
O3 |
S1 |
C4 |
107.979 |
|
O3 |
S1 |
C5 |
107.979 |
|
C4 |
S1 |
C5 |
103.385 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.609 |
|
S1 |
C4 |
H8 |
109.272 |
|
S1 |
C4 |
H9 |
109.272 |
|
S1 |
C5 |
H7 |
105.609 |
|
S1 |
C5 |
H10 |
109.272 |
|
S1 |
C5 |
H11 |
109.272 |
|
H6 |
C4 |
H8 |
110.282 |
|
H6 |
C4 |
H9 |
110.282 |
|
H7 |
C5 |
H10 |
110.282 |
|
H7 |
C5 |
H11 |
110.282 |
|
H8 |
C4 |
H9 |
111.918 |
|
H10 |
C5 |
H11 |
111.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.