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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/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.1933   -3.1933 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1175   -1.1175 0.0000 0.0000
Br3 0.0000 0.0000 1.2382   1.2382 0.0000 0.0000
H4 0.0000 1.0176 -3.5892   -3.5892 0.8008 -0.6279
H5 0.8813 -0.5088 -3.5892   -3.5892 0.1434 1.0075
H6 -0.8813 -0.5088 -3.5892   -3.5892 -0.9442 -0.3796
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0758 4.4315 1.0919 1.0919 1.0919
Mg2 2.0758 2.3557 2.6730 2.6730 2.6730
Br3 4.4315 2.3557 4.9335 4.9335 4.9335
H4 1.0919 2.6730 4.9335 1.7626 1.7626
H5 1.0919 2.6730 4.9335 1.7626 1.7626
H6 1.0919 2.6730 4.9335 1.7626 1.7626
Maximum atom distance is 4.9335Å 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 111.258 Mg2 C1 H5 111.258
Mg2 C1 H6 111.258 H4 C1 H5 107.627
H4 C1 H6 107.627 H5 C1 H6 107.627

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