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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=

B2PLYP=FULLultrafine/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 -3.1824   -3.1824 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1112   -1.1112 0.0000 0.0000
Br3 0.0000 0.0000 1.2332   1.2332 0.0000 0.0000
H4 0.0000 1.0160 -3.5774   -3.5774 1.0160 0.0000
H5 0.8799 -0.5080 -3.5774   -3.5774 -0.5080 0.8799
H6 -0.8799 -0.5080 -3.5774   -3.5774 -0.5080 -0.8799
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0712 4.4156 1.0900 1.0900 1.0900
Mg2 2.0712 2.3444 2.6672 2.6672 2.6672
Br3 4.4156 2.3444 4.9167 4.9167 4.9167
H4 1.0900 2.6672 4.9167 1.7597 1.7597
H5 1.0900 2.6672 4.9167 1.7597 1.7597
H6 1.0900 2.6672 4.9167 1.7597 1.7597
Maximum atom distance is 4.9167Å 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 111.242 Mg2 C1 H5 111.242
Mg2 C1 H6 111.242 H4 C1 H5 107.644
H4 C1 H6 107.644 H5 C1 H6 107.644

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