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=FULL/daug-cc-pVTZ

States and conformations

Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.165
Mg2	0.000	0.000	-1.101
Br3	0.000	0.000	1.226
H4	0.000	1.014	-3.564
H5	0.878	-0.507	-3.564
H6	-0.878	-0.507	-3.564

Atom - Atom Distances (Å)

	C1	Mg2	Br3	H4	H5	H6
C1		2.0640	4.3912	1.0894	1.0894	1.0894
Mg2	2.0640		2.3272	2.6632	2.6632	2.6632
Br3	4.3912	2.3272		4.8960	4.8960	4.8960
H4	1.0894	2.6632	4.8960		1.7561	1.7561
H5	1.0894	2.6632	4.8960	1.7561		1.7561
H6	1.0894	2.6632	4.8960	1.7561	1.7561

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000		Mg2	C1	H4	111.464
Mg2	C1	H5	111.464		Mg2	C1	H6	111.464
H4	C1	H5	107.407		H4	C1	H6	107.407
H5	C1	H6	107.407