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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
HF/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Mg1 |
0.0000 |
0.0000 |
-1.8748 |
|
-1.8748 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
0.5676 |
|
0.5676 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1632 |
-0.4541 |
|
-0.4541 |
0.0000 |
1.1632 |
| O4 |
0.0000 |
-1.1632 |
-0.4541 |
|
-0.4541 |
0.0000 |
-1.1632 |
| O5 |
-1.2136 |
0.0000 |
1.2927 |
|
1.2927 |
-1.2136 |
0.0000 |
| O6 |
1.2136 |
0.0000 |
1.2927 |
|
1.2927 |
1.2136 |
0.0000 |
Atom - Atom Distances (Å)
| |
Mg1 |
S2 |
O3 |
O4 |
O5 |
O6 |
| Mg1 |
| 2.4424 |
1.8361 |
1.8361 |
3.3920 |
3.3920 |
| S2 |
2.4424 |
| 1.5482 |
1.5482 |
1.4137 |
1.4137 |
| O3 |
1.8361 |
1.5482 |
| 2.3264 |
2.4243 |
2.4243 |
| O4 |
1.8361 |
1.5482 |
2.3264 |
| 2.4243 |
2.4243 |
| O5 |
3.3920 |
1.4137 |
2.4243 |
2.4243 |
| 2.4271 |
| O6 |
3.3920 |
1.4137 |
2.4243 |
2.4243 |
2.4271 |
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Maximum atom distance is 3.3920Å
between atoms Mg1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Mg1 |
O3 |
S2 |
91.985 |
|
Mg1 |
O4 |
S2 |
91.985 |
|
O3 |
Mg1 |
O4 |
78.618 |
|
O3 |
S2 |
O4 |
97.411 |
|
O3 |
S2 |
O5 |
109.785 |
|
O3 |
S2 |
O6 |
109.785 |
|
O4 |
S2 |
O5 |
109.785 |
|
O4 |
S2 |
O6 |
109.785 |
|
O5 |
S2 |
O6 |
118.284 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.