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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=

B3LYP/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.0230   -3.0230 0.0000 0.0000
Mg2 0.0000 0.0000 -1.0495   -1.0495 0.0000 0.0000
Br3 0.0000 0.0000 1.1731   1.1731 0.0000 0.0000
H4 0.0000 1.0162 -3.4423   -3.4423 1.0162 0.0000
H5 0.8800 -0.5081 -3.4423   -3.4423 -0.5081 0.8800
H6 -0.8800 -0.5081 -3.4423   -3.4423 -0.5081 -0.8800
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 1.9735 4.1961 1.0993 1.0993 1.0993
Mg2 1.9735 2.2226 2.5997 2.5997 2.5997
Br3 4.1961 2.2226 4.7260 4.7260 4.7260
H4 1.0993 2.5997 4.7260 1.7601 1.7601
H5 1.0993 2.5997 4.7260 1.7601 1.7601
H6 1.0993 2.5997 4.7260 1.7601 1.7601
Maximum atom distance is 4.7260Å 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 112.427 Mg2 C1 H5 112.427
Mg2 C1 H6 112.427 H4 C1 H5 106.361
H4 C1 H6 106.361 H5 C1 H6 106.361

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