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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 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
HSEh1PBE/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Mg1 |
0.0000 |
0.0000 |
-1.9106 |
|
-1.9106 |
0.0000 |
0.0000 |
S2 |
0.0000 |
0.0000 |
0.5922 |
|
0.5922 |
0.0000 |
0.0000 |
O3 |
0.0000 |
1.2117 |
-0.4835 |
|
-0.4835 |
0.0000 |
1.2117 |
O4 |
0.0000 |
-1.2117 |
-0.4835 |
|
-0.4835 |
0.0000 |
-1.2117 |
O5 |
-1.2598 |
0.0000 |
1.3242 |
|
1.3242 |
-1.2598 |
0.0000 |
O6 |
1.2598 |
0.0000 |
1.3242 |
|
1.3242 |
1.2598 |
0.0000 |
Atom - Atom Distances (Å)
|
Mg1 |
S2 |
O3 |
O4 |
O5 |
O6 |
Mg1 |
| 2.5028 |
1.8721 |
1.8721 |
3.4714 |
3.4714 |
S2 |
2.5028 |
| 1.6203 |
1.6203 |
1.4570 |
1.4570 |
O3 |
1.8721 |
1.6203 |
| 2.4234 |
2.5146 |
2.5146 |
O4 |
1.8721 |
1.6203 |
2.4234 |
| 2.5146 |
2.5146 |
O5 |
3.4714 |
1.4570 |
2.5146 |
2.5146 |
| 2.5196 |
O6 |
3.4714 |
1.4570 |
2.5146 |
2.5146 |
2.5196 |
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Maximum atom distance is 3.4714Å
between atoms Mg1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg1 |
O3 |
S2 |
91.264 |
|
Mg1 |
O4 |
S2 |
91.264 |
O3 |
Mg1 |
O4 |
80.668 |
|
O3 |
S2 |
O4 |
96.804 |
O3 |
S2 |
O5 |
109.482 |
|
O3 |
S2 |
O6 |
109.482 |
O4 |
S2 |
O5 |
109.482 |
|
O4 |
S2 |
O6 |
109.482 |
O5 |
S2 |
O6 |
119.688 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.