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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
BLYP/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Mg1 |
0.0000 |
0.0000 |
-1.9067 |
|
0.0000 |
-1.9067 |
0.0000 |
S2 |
0.0000 |
0.0000 |
0.5997 |
|
0.0000 |
0.5997 |
0.0000 |
O3 |
0.0000 |
1.2645 |
-0.5094 |
|
1.2645 |
-0.5094 |
0.0000 |
O4 |
0.0000 |
-1.2645 |
-0.5094 |
|
-1.2645 |
-0.5094 |
0.0000 |
O5 |
-1.2821 |
0.0000 |
1.3397 |
|
0.0000 |
1.3397 |
-1.2821 |
O6 |
1.2821 |
0.0000 |
1.3397 |
|
0.0000 |
1.3397 |
1.2821 |
Atom - Atom Distances (Å)
|
Mg1 |
S2 |
O3 |
O4 |
O5 |
O6 |
Mg1 |
| 2.5063 |
1.8845 |
1.8845 |
3.4904 |
3.4904 |
S2 |
2.5063 |
| 1.6820 |
1.6820 |
1.4804 |
1.4804 |
O3 |
1.8845 |
1.6820 |
| 2.5290 |
2.5811 |
2.5811 |
O4 |
1.8845 |
1.6820 |
2.5290 |
| 2.5811 |
2.5811 |
O5 |
3.4904 |
1.4804 |
2.5811 |
2.5811 |
| 2.5642 |
O6 |
3.4904 |
1.4804 |
2.5811 |
2.5811 |
2.5642 |
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Maximum atom distance is 3.4904Å
between atoms Mg1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg1 |
O3 |
S2 |
89.109 |
|
Mg1 |
O4 |
S2 |
89.109 |
O3 |
Mg1 |
O4 |
84.289 |
|
O3 |
S2 |
O4 |
97.494 |
O3 |
S2 |
O5 |
109.246 |
|
O3 |
S2 |
O6 |
109.246 |
O4 |
S2 |
O5 |
109.246 |
|
O4 |
S2 |
O6 |
109.246 |
O5 |
S2 |
O6 |
120.012 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.