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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
B3LYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Mg1 |
0.0000 |
0.0000 |
-1.8470 |
|
0.0000 |
-1.8470 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
0.6324 |
|
0.0000 |
0.6324 |
0.0000 |
| O3 |
0.0000 |
1.3579 |
-0.6704 |
|
1.3579 |
-0.6704 |
0.0000 |
| O4 |
0.0000 |
-1.3579 |
-0.6704 |
|
-1.3579 |
-0.6704 |
0.0000 |
| O5 |
-1.4241 |
0.0000 |
1.4232 |
|
0.0000 |
1.4232 |
-1.4241 |
| O6 |
1.4241 |
0.0000 |
1.4232 |
|
0.0000 |
1.4232 |
1.4241 |
Atom - Atom Distances (Å)
| |
Mg1 |
S2 |
O3 |
O4 |
O5 |
O6 |
| Mg1 |
| 2.4795 |
1.7967 |
1.7967 |
3.5669 |
3.5669 |
| S2 |
2.4795 |
| 1.8818 |
1.8818 |
1.6289 |
1.6289 |
| O3 |
1.7967 |
1.8818 |
| 2.7157 |
2.8732 |
2.8732 |
| O4 |
1.7967 |
1.8818 |
2.7157 |
| 2.8732 |
2.8732 |
| O5 |
3.5669 |
1.6289 |
2.8732 |
2.8732 |
| 2.8482 |
| O6 |
3.5669 |
1.6289 |
2.8732 |
2.8732 |
2.8482 |
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Maximum atom distance is 3.5669Å
between atoms Mg1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Mg1 |
O3 |
S2 |
84.725 |
|
Mg1 |
O4 |
S2 |
84.725 |
|
O3 |
Mg1 |
O4 |
98.178 |
|
O3 |
S2 |
O4 |
92.371 |
|
O3 |
S2 |
O5 |
109.640 |
|
O3 |
S2 |
O6 |
109.640 |
|
O4 |
S2 |
O5 |
109.640 |
|
O4 |
S2 |
O6 |
109.640 |
|
O5 |
S2 |
O6 |
121.911 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.