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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/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.2105   -3.2105 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1261   -1.1261 0.0000 0.0000
Br3 0.0000 0.0000 1.2460   1.2460 0.0000 0.0000
H4 0.0000 1.0257 -3.6113   -3.6113 0.5436 0.8698
H5 0.8883 -0.5129 -3.6113   -3.6113 0.4815 -0.9057
H6 -0.8883 -0.5129 -3.6113   -3.6113 -1.0251 0.0359
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0845 4.4565 1.1012 1.1012 1.1012
Mg2 2.0845 2.3721 2.6886 2.6886 2.6886
Br3 4.4565 2.3721 4.9644 4.9644 4.9644
H4 1.1012 2.6886 4.9644 1.7766 1.7766
H5 1.1012 2.6886 4.9644 1.7766 1.7766
H6 1.1012 2.6886 4.9644 1.7766 1.7766
Maximum atom distance is 4.9644Å 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 111.340 Mg2 C1 H5 111.340
Mg2 C1 H6 111.340 H4 C1 H5 107.539
H4 C1 H6 107.539 H5 C1 H6 107.539

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