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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=

B3LYPultrafine/aug-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 -3.1942   -3.1942 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1181   -1.1181 0.0000 0.0000
Br3 0.0000 0.0000 1.2386   1.2386 0.0000 0.0000
H4 0.0000 1.0180 -3.5888   -3.5888 0.8767 -0.5174
H5 0.8816 -0.5090 -3.5888   -3.5888 0.0097 1.0180
H6 -0.8816 -0.5090 -3.5888   -3.5888 -0.8865 -0.5006
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0761 4.4328 1.0918 1.0918 1.0918
Mg2 2.0761 2.3567 2.6722 2.6722 2.6722
Br3 4.4328 2.3567 4.9336 4.9336 4.9336
H4 1.0918 2.6722 4.9336 1.7633 1.7633
H5 1.0918 2.6722 4.9336 1.7633 1.7633
H6 1.0918 2.6722 4.9336 1.7633 1.7633
Maximum atom distance is 4.9336Å between atoms Br3 and H4.
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 111.187 Mg2 C1 H5 111.187
Mg2 C1 H6 111.187 H4 C1 H5 107.702
H4 C1 H6 107.702 H5 C1 H6 107.702

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