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 CH3MgBr (Methyl Magnesium Bromide) 1A1 C3V

1910171554
InChI=1S/CH3.BrH.Mg/h1H3;1H;/q;;+1/p-1 INChIKey=

MP2/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.2043   0.0000 3.2043 0.0000
Mg2 0.0000 0.0000 -1.1194   0.0000 1.1194 0.0000
Br3 0.0000 0.0000 1.2414   0.0000 -1.2414 -0.0000
H4 0.0000 1.0184 -3.5967   1.0184 3.5967 0.0000
H5 0.8819 -0.5092 -3.5967   -0.5092 3.5967 -0.8819
H6 -0.8819 -0.5092 -3.5967   -0.5092 3.5967 0.8819
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0849 4.4457 1.0914 1.0914 1.0914
Mg2 2.0849 2.3608 2.6785 2.6785 2.6785
Br3 4.4457 2.3608 4.9441 4.9441 4.9441
H4 1.0914 2.6785 4.9441 1.7639 1.7639
H5 1.0914 2.6785 4.9441 1.7639 1.7639
H6 1.0914 2.6785 4.9441 1.7639 1.7639
Maximum atom distance is 4.9441Å between atoms Br3 and H4.
picture of Methyl Magnesium Bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 Mg2 Br3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Mg2 C1 H4 111.075 Mg2 C1 H5 111.075
Mg2 C1 H6 111.075 H4 C1 H5 107.821
H4 C1 H6 107.821 H5 C1 H6 107.821

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