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Geometry for CH3MgBr (Methyl Magnesium Bromide) 1A1 C3V

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

M06-2X/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.1620   -3.1620 0.0000 0.0000
Mg2 0.0000 0.0000 -1.0995   -1.0995 0.0000 0.0000
Br3 0.0000 0.0000 1.2241   1.2241 0.0000 0.0000
H4 0.0000 1.0186 -3.5589   -3.5589 0.8773 -0.5176
H5 0.8821 -0.5093 -3.5589   -3.5589 0.0096 1.0186
H6 -0.8821 -0.5093 -3.5589   -3.5589 -0.8869 -0.5010
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0625 4.3860 1.0932 1.0932 1.0932
Mg2 2.0625 2.3236 2.6620 2.6620 2.6620
Br3 4.3860 2.3236 4.8902 4.8902 4.8902
H4 1.0932 2.6620 4.8902 1.7643 1.7643
H5 1.0932 2.6620 4.8902 1.7643 1.7643
H6 1.0932 2.6620 4.8902 1.7643 1.7643
Maximum atom distance is 4.8902Å between atoms Br3 and H5.
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 111.289 Mg2 C1 H5 111.289
Mg2 C1 H6 111.289 H4 C1 H5 107.594
H4 C1 H6 107.594 H5 C1 H6 107.594

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