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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
B3PW91/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Mg1 |
0.0000 |
0.0000 |
-1.8814 |
|
-1.8814 |
0.0000 |
0.0000 |
S2 |
0.0000 |
0.0000 |
0.5865 |
|
0.5865 |
0.0000 |
0.0000 |
O3 |
0.0000 |
1.2212 |
-0.4894 |
|
-0.4894 |
0.0000 |
1.2212 |
O4 |
0.0000 |
-1.2212 |
-0.4894 |
|
-0.4894 |
0.0000 |
-1.2212 |
O5 |
-1.2609 |
0.0000 |
1.3140 |
|
1.3140 |
-1.2609 |
0.0000 |
O6 |
1.2609 |
0.0000 |
1.3140 |
|
1.3140 |
1.2609 |
0.0000 |
Atom - Atom Distances (Å)
|
Mg1 |
S2 |
O3 |
O4 |
O5 |
O6 |
Mg1 |
| 2.4679 |
1.8518 |
1.8518 |
3.4352 |
3.4352 |
S2 |
2.4679 |
| 1.6276 |
1.6276 |
1.4557 |
1.4557 |
O3 |
1.8518 |
1.6276 |
| 2.4424 |
2.5167 |
2.5167 |
O4 |
1.8518 |
1.6276 |
2.4424 |
| 2.5167 |
2.5167 |
O5 |
3.4352 |
1.4557 |
2.5167 |
2.5167 |
| 2.5218 |
O6 |
3.4352 |
1.4557 |
2.5167 |
2.5167 |
2.5218 |
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Maximum atom distance is 3.4352Å
between atoms Mg1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg1 |
O3 |
S2 |
90.119 |
|
Mg1 |
O4 |
S2 |
90.119 |
O3 |
Mg1 |
O4 |
82.522 |
|
O3 |
S2 |
O4 |
97.239 |
O3 |
S2 |
O5 |
109.291 |
|
O3 |
S2 |
O6 |
109.291 |
O4 |
S2 |
O5 |
109.291 |
|
O4 |
S2 |
O6 |
109.291 |
O5 |
S2 |
O6 |
120.031 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.