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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=

BLYP/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 -3.1978   -3.1978 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1116   -1.1116 0.0000 0.0000
Br3 0.0000 0.0000 1.2379   1.2379 0.0000 0.0000
H4 0.0000 1.0262 -3.5997   -3.5997 1.0262 0.0000
H5 0.8887 -0.5131 -3.5997   -3.5997 -0.5131 0.8887
H6 -0.8887 -0.5131 -3.5997   -3.5997 -0.5131 -0.8887
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0861 4.4356 1.1021 1.1021 1.1021
Mg2 2.0861 2.3495 2.6913 2.6913 2.6913
Br3 4.4356 2.3495 4.9452 4.9452 4.9452
H4 1.1021 2.6913 4.9452 1.7774 1.7774
H5 1.1021 2.6913 4.9452 1.7774 1.7774
H6 1.1021 2.6913 4.9452 1.7774 1.7774
Maximum atom distance is 4.9452Å 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 111.387 Mg2 C1 H5 111.387
Mg2 C1 H6 111.387 H4 C1 H5 107.490
H4 C1 H6 107.490 H5 C1 H6 107.489

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