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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
B97D3/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1992 |
|
0.1992 |
0.0000 |
0.0000 |
| O2 |
-1.2822 |
0.0000 |
0.9227 |
|
0.9227 |
0.0000 |
-1.2822 |
| O3 |
1.2822 |
0.0000 |
0.9227 |
|
0.9227 |
0.0000 |
1.2822 |
| C4 |
0.0000 |
1.4225 |
-0.9331 |
|
-0.9331 |
1.4225 |
0.0000 |
| C5 |
0.0000 |
-1.4225 |
-0.9331 |
|
-0.9331 |
-1.4225 |
0.0000 |
| H6 |
0.0000 |
2.3064 |
-0.2900 |
|
-0.2900 |
2.3064 |
0.0000 |
| H7 |
0.0000 |
-2.3064 |
-0.2900 |
|
-0.2900 |
-2.3064 |
0.0000 |
| H8 |
0.9060 |
1.3959 |
-1.5433 |
|
-1.5433 |
1.3959 |
0.9060 |
| H9 |
-0.9060 |
1.3959 |
-1.5433 |
|
-1.5433 |
1.3959 |
-0.9060 |
| H10 |
-0.9060 |
-1.3959 |
-1.5433 |
|
-1.5433 |
-1.3959 |
-0.9060 |
| H11 |
0.9060 |
-1.3959 |
-1.5433 |
|
-1.5433 |
-1.3959 |
0.9060 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4722 |
1.4722 |
1.8181 |
1.8181 |
2.3577 |
2.3577 |
2.4096 |
2.4096 |
2.4096 |
2.4096 |
| O2 |
1.4722 |
| 2.5644 |
2.6668 |
2.6668 |
2.9041 |
2.9041 |
3.5803 |
2.8586 |
2.8586 |
3.5803 |
| O3 |
1.4722 |
2.5644 |
| 2.6668 |
2.6668 |
2.9041 |
2.9041 |
2.8586 |
3.5803 |
3.5803 |
2.8586 |
| C4 |
1.8181 |
2.6668 |
2.6668 |
| 2.8450 |
1.0930 |
3.7839 |
1.0927 |
1.0927 |
3.0227 |
3.0227 |
| C5 |
1.8181 |
2.6668 |
2.6668 |
2.8450 |
| 3.7839 |
1.0930 |
3.0227 |
3.0227 |
1.0927 |
1.0927 |
| H6 |
2.3577 |
2.9041 |
2.9041 |
1.0930 |
3.7839 |
| 4.6127 |
1.7946 |
1.7946 |
4.0123 |
4.0123 |
| H7 |
2.3577 |
2.9041 |
2.9041 |
3.7839 |
1.0930 |
4.6127 |
| 4.0123 |
4.0123 |
1.7946 |
1.7946 |
| H8 |
2.4096 |
3.5803 |
2.8586 |
1.0927 |
3.0227 |
1.7946 |
4.0123 |
| 1.8121 |
3.3284 |
2.7918 |
| H9 |
2.4096 |
2.8586 |
3.5803 |
1.0927 |
3.0227 |
1.7946 |
4.0123 |
1.8121 |
| 2.7918 |
3.3284 |
| H10 |
2.4096 |
2.8586 |
3.5803 |
3.0227 |
1.0927 |
4.0123 |
1.7946 |
3.3284 |
2.7918 |
| 1.8121 |
| H11 |
2.4096 |
3.5803 |
2.8586 |
3.0227 |
1.0927 |
4.0123 |
1.7946 |
2.7918 |
3.3284 |
1.8121 |
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Maximum atom distance is 4.6127Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.131 |
|
O2 |
S1 |
C4 |
107.821 |
|
O2 |
S1 |
C5 |
107.821 |
|
O3 |
S1 |
C4 |
107.821 |
|
O3 |
S1 |
C5 |
107.821 |
|
C4 |
S1 |
C5 |
102.962 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.442 |
|
S1 |
C4 |
H8 |
109.193 |
|
S1 |
C4 |
H9 |
109.193 |
|
S1 |
C5 |
H7 |
105.442 |
|
S1 |
C5 |
H10 |
109.193 |
|
S1 |
C5 |
H11 |
109.193 |
|
H6 |
C4 |
H8 |
110.380 |
|
H6 |
C4 |
H9 |
110.380 |
|
H7 |
C5 |
H10 |
110.380 |
|
H7 |
C5 |
H11 |
110.380 |
|
H8 |
C4 |
H9 |
112.027 |
|
H10 |
C5 |
H11 |
112.027 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.