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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=

TPSSh/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 -3.1833   -3.1833 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1037   -1.1037 0.0000 0.0000
Br3 0.0000 0.0000 1.2320   1.2320 0.0000 0.0000
H4 0.0000 1.0185 -3.5916   -3.5916 1.0185 0.0000
H5 0.8821 -0.5093 -3.5916   -3.5916 -0.5093 0.8821
H6 -0.8821 -0.5093 -3.5916   -3.5916 -0.5093 -0.8821
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0796 4.4153 1.0973 1.0973 1.0973
Mg2 2.0796 2.3357 2.6883 2.6883 2.6883
Br3 4.4153 2.3357 4.9299 4.9299 4.9299
H4 1.0973 2.6883 4.9299 1.7642 1.7642
H5 1.0973 2.6883 4.9299 1.7642 1.7642
H6 1.0973 2.6883 4.9299 1.7642 1.7642
Maximum atom distance is 4.9299Å 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 111.840 Mg2 C1 H5 111.840
Mg2 C1 H6 111.840 H4 C1 H5 107.002
H4 C1 H6 107.002 H5 C1 H6 107.002

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