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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
B1B95/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1771 |
|
0.1771 |
0.0000 |
0.0000 |
| O2 |
-1.4199 |
0.0000 |
0.9828 |
|
0.9828 |
-1.4199 |
0.0000 |
| O3 |
1.4199 |
0.0000 |
0.9828 |
|
0.9828 |
1.4199 |
0.0000 |
| C4 |
0.0000 |
1.4739 |
-0.9701 |
|
-0.9701 |
0.0000 |
1.4739 |
| C5 |
0.0000 |
-1.4739 |
-0.9701 |
|
-0.9701 |
0.0000 |
-1.4739 |
| H6 |
0.0000 |
2.3457 |
-0.3197 |
|
-0.3197 |
0.0000 |
2.3457 |
| H7 |
0.0000 |
-2.3457 |
-0.3197 |
|
-0.3197 |
0.0000 |
-2.3457 |
| H8 |
0.9066 |
1.4296 |
-1.5693 |
|
-1.5693 |
0.9066 |
1.4296 |
| H9 |
-0.9066 |
1.4296 |
-1.5693 |
|
-1.5693 |
-0.9066 |
1.4296 |
| H10 |
-0.9066 |
-1.4296 |
-1.5693 |
|
-1.5693 |
-0.9066 |
-1.4296 |
| H11 |
0.9066 |
-1.4296 |
-1.5693 |
|
-1.5693 |
0.9066 |
-1.4296 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6326 |
1.6326 |
1.8678 |
1.8678 |
2.3977 |
2.3977 |
2.4321 |
2.4321 |
2.4321 |
2.4321 |
| O2 |
1.6326 |
| 2.8399 |
2.8289 |
2.8289 |
3.0356 |
3.0356 |
3.7376 |
2.9699 |
2.9699 |
3.7376 |
| O3 |
1.6326 |
2.8399 |
| 2.8289 |
2.8289 |
3.0356 |
3.0356 |
2.9699 |
3.7376 |
3.7376 |
2.9699 |
| C4 |
1.8678 |
2.8289 |
2.8289 |
| 2.9479 |
1.0877 |
3.8746 |
1.0876 |
1.0876 |
3.1002 |
3.1002 |
| C5 |
1.8678 |
2.8289 |
2.8289 |
2.9479 |
| 3.8746 |
1.0877 |
3.1002 |
3.1002 |
1.0876 |
1.0876 |
| H6 |
2.3977 |
3.0356 |
3.0356 |
1.0877 |
3.8746 |
| 4.6914 |
1.7952 |
1.7952 |
4.0787 |
4.0787 |
| H7 |
2.3977 |
3.0356 |
3.0356 |
3.8746 |
1.0877 |
4.6914 |
| 4.0787 |
4.0787 |
1.7952 |
1.7952 |
| H8 |
2.4321 |
3.7376 |
2.9699 |
1.0876 |
3.1002 |
1.7952 |
4.0787 |
| 1.8132 |
3.3856 |
2.8591 |
| H9 |
2.4321 |
2.9699 |
3.7376 |
1.0876 |
3.1002 |
1.7952 |
4.0787 |
1.8132 |
| 2.8591 |
3.3856 |
| H10 |
2.4321 |
2.9699 |
3.7376 |
3.1002 |
1.0876 |
4.0787 |
1.7952 |
3.3856 |
2.8591 |
| 1.8132 |
| H11 |
2.4321 |
3.7376 |
2.9699 |
3.1002 |
1.0876 |
4.0787 |
1.7952 |
2.8591 |
3.3856 |
1.8132 |
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Maximum atom distance is 4.6914Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.856 |
|
O2 |
S1 |
C4 |
107.645 |
|
O2 |
S1 |
C5 |
107.645 |
|
O3 |
S1 |
C4 |
107.645 |
|
O3 |
S1 |
C5 |
107.645 |
|
C4 |
S1 |
C5 |
104.210 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.378 |
|
S1 |
C4 |
H8 |
107.829 |
|
S1 |
C4 |
H9 |
107.829 |
|
S1 |
C5 |
H7 |
105.378 |
|
S1 |
C5 |
H10 |
107.829 |
|
S1 |
C5 |
H11 |
107.829 |
|
H6 |
C4 |
H8 |
111.231 |
|
H6 |
C4 |
H9 |
111.231 |
|
H7 |
C5 |
H10 |
111.231 |
|
H7 |
C5 |
H11 |
111.231 |
|
H8 |
C4 |
H9 |
112.937 |
|
H10 |
C5 |
H11 |
112.937 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.