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

CCD/aug-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 -1.8885   0.0000 -1.8885 0.0000
S2 0.0000 0.0000 0.5744   0.0000 0.5744 0.0000
O3 0.0000 1.1925 -0.4640   1.1925 -0.4640 0.0000
O4 0.0000 -1.1925 -0.4640   -1.1925 -0.4640 0.0000
O5 -1.2354 0.0000 1.3059   0.0000 1.3059 -1.2354
O6 1.2354 0.0000 1.3059   0.0000 1.3059 1.2354
Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg1 2.4629 1.8578 1.8578 3.4249 3.4249
S2 2.4629 1.5813 1.5813 1.4357 1.4357
O3 1.8578 1.5813 2.3851 2.4659 2.4659
O4 1.8578 1.5813 2.3851 2.4659 2.4659
O5 3.4249 1.4357 2.4659 2.4659 2.4709
O6 3.4249 1.4357 2.4659 2.4659 2.4709
Maximum atom distance is 3.4249Å 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 91.113 Mg1 O4 S2 91.113
O3 Mg1 O4 79.869 O3 S2 O4 97.905
O3 S2 O5 109.545 O3 S2 O6 109.545
O4 S2 O5 109.545 O4 S2 O6 109.545
O5 S2 O6 118.746

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