|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for MgSO4 (Magnesium Sulfate)
1A1 C2V
1910171554
InChI=1/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fMg.O4S/qm;-2/rMgO4S/c2-6(3)4-1-5-6 INChIKey=CSNNHWWHGAXBCP-FBDJLLOLNA-L
TPSSh/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Mg1 |
0.0000 |
0.0000 |
-1.9030 |
|
0.0000 |
-1.9030 |
0.0000 |
S2 |
0.0000 |
0.0000 |
0.5894 |
|
0.0000 |
0.5894 |
0.0000 |
O3 |
0.0000 |
1.2313 |
-0.4892 |
|
1.2313 |
-0.4892 |
0.0000 |
O4 |
0.0000 |
-1.2313 |
-0.4892 |
|
-1.2313 |
-0.4892 |
0.0000 |
O5 |
-1.2641 |
0.0000 |
1.3271 |
|
0.0000 |
1.3271 |
-1.2641 |
O6 |
1.2641 |
0.0000 |
1.3271 |
|
0.0000 |
1.3271 |
1.2641 |
Atom - Atom Distances (Å)
|
Mg1 |
S2 |
O3 |
O4 |
O5 |
O6 |
Mg1 |
| 2.4923 |
1.8748 |
1.8748 |
3.4686 |
3.4686 |
S2 |
2.4923 |
| 1.6368 |
1.6368 |
1.4636 |
1.4636 |
O3 |
1.8748 |
1.6368 |
| 2.4625 |
2.5323 |
2.5323 |
O4 |
1.8748 |
1.6368 |
2.4625 |
| 2.5323 |
2.5323 |
O5 |
3.4686 |
1.4636 |
2.5323 |
2.5323 |
| 2.5283 |
O6 |
3.4686 |
1.4636 |
2.5323 |
2.5323 |
2.5283 |
|
Maximum atom distance is 3.4686Å
between atoms Mg1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg1 |
O3 |
S2 |
90.166 |
|
Mg1 |
O4 |
S2 |
90.166 |
O3 |
Mg1 |
O4 |
82.104 |
|
O3 |
S2 |
O4 |
97.564 |
O3 |
S2 |
O5 |
109.397 |
|
O3 |
S2 |
O6 |
109.397 |
O4 |
S2 |
O5 |
109.397 |
|
O4 |
S2 |
O6 |
109.397 |
O5 |
S2 |
O6 |
119.469 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.