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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
B97D3/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.2000 |
|
0.0000 |
0.2000 |
0.0000 |
| O2 |
-1.2883 |
0.0000 |
0.9260 |
|
0.0000 |
0.9260 |
-1.2883 |
| O3 |
1.2883 |
0.0000 |
0.9260 |
|
0.0000 |
0.9260 |
1.2883 |
| C4 |
0.0000 |
1.4215 |
-0.9351 |
|
1.4215 |
-0.9351 |
0.0000 |
| C5 |
0.0000 |
-1.4215 |
-0.9351 |
|
-1.4215 |
-0.9351 |
0.0000 |
| H6 |
0.0000 |
2.3117 |
-0.2983 |
|
2.3117 |
-0.2983 |
0.0000 |
| H7 |
0.0000 |
-2.3117 |
-0.2983 |
|
-2.3117 |
-0.2983 |
0.0000 |
| H8 |
0.9053 |
1.3944 |
-1.5494 |
|
1.3944 |
-1.5494 |
0.9053 |
| H9 |
-0.9053 |
1.3944 |
-1.5494 |
|
1.3944 |
-1.5494 |
-0.9053 |
| H10 |
-0.9053 |
-1.3944 |
-1.5494 |
|
-1.3944 |
-1.5494 |
-0.9053 |
| H11 |
0.9053 |
-1.3944 |
-1.5494 |
|
-1.3944 |
-1.5494 |
0.9053 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4788 |
1.4788 |
1.8191 |
1.8191 |
2.3648 |
2.3648 |
2.4133 |
2.4133 |
2.4133 |
2.4133 |
| O2 |
1.4788 |
| 2.5765 |
2.6728 |
2.6728 |
2.9159 |
2.9159 |
3.5894 |
2.8668 |
2.8668 |
3.5894 |
| O3 |
1.4788 |
2.5765 |
| 2.6728 |
2.6728 |
2.9159 |
2.9159 |
2.8668 |
3.5894 |
3.5894 |
2.8668 |
| C4 |
1.8191 |
2.6728 |
2.6728 |
| 2.8431 |
1.0945 |
3.7872 |
1.0944 |
1.0944 |
3.0210 |
3.0210 |
| C5 |
1.8191 |
2.6728 |
2.6728 |
2.8431 |
| 3.7872 |
1.0945 |
3.0210 |
3.0210 |
1.0944 |
1.0944 |
| H6 |
2.3648 |
2.9159 |
2.9159 |
1.0945 |
3.7872 |
| 4.6235 |
1.7962 |
1.7962 |
4.0150 |
4.0150 |
| H7 |
2.3648 |
2.9159 |
2.9159 |
3.7872 |
1.0945 |
4.6235 |
| 4.0150 |
4.0150 |
1.7962 |
1.7962 |
| H8 |
2.4133 |
3.5894 |
2.8668 |
1.0944 |
3.0210 |
1.7962 |
4.0150 |
| 1.8106 |
3.3250 |
2.7887 |
| H9 |
2.4133 |
2.8668 |
3.5894 |
1.0944 |
3.0210 |
1.7962 |
4.0150 |
1.8106 |
| 2.7887 |
3.3250 |
| H10 |
2.4133 |
2.8668 |
3.5894 |
3.0210 |
1.0944 |
4.0150 |
1.7962 |
3.3250 |
2.7887 |
| 1.8106 |
| H11 |
2.4133 |
3.5894 |
2.8668 |
3.0210 |
1.0944 |
4.0150 |
1.7962 |
2.7887 |
3.3250 |
1.8106 |
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Maximum atom distance is 4.6235Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.192 |
|
O2 |
S1 |
C4 |
107.839 |
|
O2 |
S1 |
C5 |
107.839 |
|
O3 |
S1 |
C4 |
107.839 |
|
O3 |
S1 |
C5 |
107.839 |
|
C4 |
S1 |
C5 |
102.787 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.817 |
|
S1 |
C4 |
H8 |
109.321 |
|
S1 |
C4 |
H9 |
109.321 |
|
S1 |
C5 |
H7 |
105.817 |
|
S1 |
C5 |
H10 |
109.321 |
|
S1 |
C5 |
H11 |
109.321 |
|
H6 |
C4 |
H8 |
110.290 |
|
H6 |
C4 |
H9 |
110.290 |
|
H7 |
C5 |
H10 |
110.290 |
|
H7 |
C5 |
H11 |
110.290 |
|
H8 |
C4 |
H9 |
111.627 |
|
H10 |
C5 |
H11 |
111.627 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.