return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Mg1 0.0000 0.0000 -1.8822   -1.8822 0.0000 0.0000
S2 0.0000 0.0000 0.5783   0.5783 0.0000 0.0000
O3 0.0000 1.1639 -0.4620   -0.4620 0.0000 1.1639
O4 0.0000 -1.1639 -0.4620   -0.4620 0.0000 -1.1639
O5 -1.2166 0.0000 1.2954   1.2954 -1.2166 0.0000
O6 1.2166 0.0000 1.2954   1.2954 1.2166 0.0000
Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg1 2.4605 1.8363 1.8363 3.4026 3.4026
S2 2.4605 1.5610 1.5610 1.4122 1.4122
O3 1.8363 1.5610 2.3279 2.4337 2.4337
O4 1.8363 1.5610 2.3279 2.4337 2.4337
O5 3.4026 1.4122 2.4337 2.4337 2.4331
O6 3.4026 1.4122 2.4337 2.4337 2.4331
Maximum atom distance is 3.4026Å between atoms Mg1 and O5.
picture of Magnesium Sulfate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Mg1 O3 S2 92.452 Mg1 O4 S2 92.452
O3 Mg1 O4 78.670 O3 S2 O4 96.425
O3 S2 O5 109.779 O3 S2 O6 109.779
O4 S2 O5 109.779 O4 S2 O6 109.779
O5 S2 O6 118.963

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.