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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
B1B95/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.2493 |
|
0.2493 |
0.0000 |
0.0000 |
| O2 |
-1.4097 |
0.0000 |
1.0456 |
|
1.0456 |
-1.4097 |
0.0000 |
| O3 |
1.4097 |
0.0000 |
1.0456 |
|
1.0456 |
1.4097 |
0.0000 |
| C4 |
0.0000 |
1.4516 |
-1.0761 |
|
-1.0761 |
0.0000 |
1.4516 |
| C5 |
0.0000 |
-1.4516 |
-1.0761 |
|
-1.0761 |
0.0000 |
-1.4516 |
| H6 |
0.0000 |
2.4013 |
-0.5302 |
|
-0.5302 |
0.0000 |
2.4013 |
| H7 |
0.0000 |
-2.4013 |
-0.5302 |
|
-0.5302 |
0.0000 |
-2.4013 |
| H8 |
0.9048 |
1.3524 |
-1.6862 |
|
-1.6862 |
0.9048 |
1.3524 |
| H9 |
-0.9048 |
1.3524 |
-1.6862 |
|
-1.6862 |
-0.9048 |
1.3524 |
| H10 |
-0.9048 |
-1.3524 |
-1.6862 |
|
-1.6862 |
-0.9048 |
-1.3524 |
| H11 |
0.9048 |
-1.3524 |
-1.6862 |
|
-1.6862 |
0.9048 |
-1.3524 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6191 |
1.6191 |
1.9656 |
1.9656 |
2.5247 |
2.5247 |
2.5286 |
2.5286 |
2.5286 |
2.5286 |
| O2 |
1.6191 |
| 2.8194 |
2.9318 |
2.9318 |
3.1995 |
3.1995 |
3.8273 |
3.0898 |
3.0898 |
3.8273 |
| O3 |
1.6191 |
2.8194 |
| 2.9318 |
2.9318 |
3.1995 |
3.1995 |
3.0898 |
3.8273 |
3.8273 |
3.0898 |
| C4 |
1.9656 |
2.9318 |
2.9318 |
| 2.9031 |
1.0955 |
3.8914 |
1.0958 |
1.0958 |
3.0089 |
3.0089 |
| C5 |
1.9656 |
2.9318 |
2.9318 |
2.9031 |
| 3.8914 |
1.0955 |
3.0089 |
3.0089 |
1.0958 |
1.0958 |
| H6 |
2.5247 |
3.1995 |
3.1995 |
1.0955 |
3.8914 |
| 4.8027 |
1.8042 |
1.8042 |
4.0306 |
4.0306 |
| H7 |
2.5247 |
3.1995 |
3.1995 |
3.8914 |
1.0955 |
4.8027 |
| 4.0306 |
4.0306 |
1.8042 |
1.8042 |
| H8 |
2.5286 |
3.8273 |
3.0898 |
1.0958 |
3.0089 |
1.8042 |
4.0306 |
| 1.8096 |
3.2544 |
2.7049 |
| H9 |
2.5286 |
3.0898 |
3.8273 |
1.0958 |
3.0089 |
1.8042 |
4.0306 |
1.8096 |
| 2.7049 |
3.2544 |
| H10 |
2.5286 |
3.0898 |
3.8273 |
3.0089 |
1.0958 |
4.0306 |
1.8042 |
3.2544 |
2.7049 |
| 1.8096 |
| H11 |
2.5286 |
3.8273 |
3.0898 |
3.0089 |
1.0958 |
4.0306 |
1.8042 |
2.7049 |
3.2544 |
1.8096 |
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Maximum atom distance is 4.8027Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.078 |
|
O2 |
S1 |
C4 |
109.368 |
|
O2 |
S1 |
C5 |
109.368 |
|
O3 |
S1 |
C4 |
109.368 |
|
O3 |
S1 |
C5 |
109.368 |
|
C4 |
S1 |
C5 |
95.204 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
107.714 |
|
S1 |
C4 |
H8 |
107.978 |
|
S1 |
C4 |
H9 |
107.978 |
|
S1 |
C5 |
H7 |
107.714 |
|
S1 |
C5 |
H10 |
107.978 |
|
S1 |
C5 |
H11 |
107.978 |
|
H6 |
C4 |
H8 |
110.848 |
|
H6 |
C4 |
H9 |
110.848 |
|
H7 |
C5 |
H10 |
110.848 |
|
H7 |
C5 |
H11 |
110.848 |
|
H8 |
C4 |
H9 |
111.320 |
|
H10 |
C5 |
H11 |
111.320 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.