Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.198
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.240
H4	0.000	1.016	-3.601
H5	0.880	-0.508	-3.601
H6	-0.880	-0.508	-3.601

Atom - Atom Distances (Å)

	C1	Mg2	Br3	H4	H5	H6
C1		2.0813	4.4385	1.0933	1.0933	1.0933
Mg2	2.0813		2.3572	2.6838	2.6838	2.6838
Br3	4.4385	2.3572		4.9466	4.9466	4.9466
H4	1.0933	2.6838	4.9466		1.7606	1.7606
H5	1.0933	2.6838	4.9466	1.7606		1.7606
H6	1.0933	2.6838	4.9466	1.7606	1.7606

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000		Mg2	C1	H4	111.607
Mg2	C1	H5	111.607		Mg2	C1	H6	111.607
H4	C1	H5	107.254		H4	C1	H6	107.254
H5	C1	H6	107.254