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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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Geometry for C2H6O2S (Dimethyl sulfone)
1A1 C2V
1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N
CCSD=FULL/TZVP
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 |
|
0.1900 |
0.0000 |
0.0000 |
| O2 |
-1.2749 |
0.0000 |
0.9194 |
|
0.9194 |
-1.2749 |
0.0000 |
| O3 |
1.2749 |
0.0000 |
0.9194 |
|
0.9194 |
1.2749 |
0.0000 |
| C4 |
0.0000 |
1.4127 |
-0.9219 |
|
-0.9219 |
0.0000 |
1.4127 |
| C5 |
0.0000 |
-1.4127 |
-0.9219 |
|
-0.9219 |
0.0000 |
-1.4127 |
| H6 |
0.0000 |
2.2930 |
-0.2828 |
|
-0.2828 |
0.0000 |
2.2930 |
| H7 |
0.0000 |
-2.2930 |
-0.2828 |
|
-0.2828 |
0.0000 |
-2.2930 |
| H8 |
0.9004 |
1.3871 |
-1.5307 |
|
-1.5307 |
0.9004 |
1.3871 |
| H9 |
-0.9004 |
1.3871 |
-1.5307 |
|
-1.5307 |
-0.9004 |
1.3871 |
| H10 |
-0.9004 |
-1.3871 |
-1.5307 |
|
-1.5307 |
-0.9004 |
-1.3871 |
| H11 |
0.9004 |
-1.3871 |
-1.5307 |
|
-1.5307 |
0.9004 |
-1.3871 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4688 |
1.4688 |
1.7978 |
1.7978 |
2.3412 |
2.3412 |
2.3865 |
2.3865 |
2.3865 |
2.3865 |
| O2 |
1.4688 |
| 2.5498 |
2.6479 |
2.6479 |
2.8859 |
2.8859 |
3.5580 |
2.8404 |
2.8404 |
3.5580 |
| O3 |
1.4688 |
2.5498 |
| 2.6479 |
2.6479 |
2.8859 |
2.8859 |
2.8404 |
3.5580 |
3.5580 |
2.8404 |
| C4 |
1.7978 |
2.6479 |
2.6479 |
| 2.8254 |
1.0878 |
3.7604 |
1.0873 |
1.0873 |
3.0034 |
3.0034 |
| C5 |
1.7978 |
2.6479 |
2.6479 |
2.8254 |
| 3.7604 |
1.0878 |
3.0034 |
3.0034 |
1.0873 |
1.0873 |
| H6 |
2.3412 |
2.8859 |
2.8859 |
1.0878 |
3.7604 |
| 4.5859 |
1.7857 |
1.7857 |
3.9889 |
3.9889 |
| H7 |
2.3412 |
2.8859 |
2.8859 |
3.7604 |
1.0878 |
4.5859 |
| 3.9889 |
3.9889 |
1.7857 |
1.7857 |
| H8 |
2.3865 |
3.5580 |
2.8404 |
1.0873 |
3.0034 |
1.7857 |
3.9889 |
| 1.8008 |
3.3074 |
2.7742 |
| H9 |
2.3865 |
2.8404 |
3.5580 |
1.0873 |
3.0034 |
1.7857 |
3.9889 |
1.8008 |
| 2.7742 |
3.3074 |
| H10 |
2.3865 |
2.8404 |
3.5580 |
3.0034 |
1.0873 |
3.9889 |
1.7857 |
3.3074 |
2.7742 |
| 1.8008 |
| H11 |
2.3865 |
3.5580 |
2.8404 |
3.0034 |
1.0873 |
3.9889 |
1.7857 |
2.7742 |
3.3074 |
1.8008 |
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Maximum atom distance is 4.5859Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.445 |
|
O2 |
S1 |
C4 |
107.887 |
|
O2 |
S1 |
C5 |
107.887 |
|
O3 |
S1 |
C4 |
107.887 |
|
O3 |
S1 |
C5 |
107.887 |
|
C4 |
S1 |
C5 |
103.593 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.815 |
|
S1 |
C4 |
H8 |
109.136 |
|
S1 |
C4 |
H9 |
109.136 |
|
S1 |
C5 |
H7 |
105.815 |
|
S1 |
C5 |
H10 |
109.136 |
|
S1 |
C5 |
H11 |
109.136 |
|
H6 |
C4 |
H8 |
110.370 |
|
H6 |
C4 |
H9 |
110.370 |
|
H7 |
C5 |
H10 |
110.370 |
|
H7 |
C5 |
H11 |
110.370 |
|
H8 |
C4 |
H9 |
111.820 |
|
H10 |
C5 |
H11 |
111.820 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.