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(T)=FULL/daug-cc-pVTZ

States and conformations

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

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.168
Mg2	0.000	0.000	-1.103
Br3	0.000	0.000	1.227
H4	0.000	1.016	-3.567
H5	0.880	-0.508	-3.567
H6	-0.880	-0.508	-3.567

Atom - Atom Distances (Å)

	C1	Mg2	Br3	H4	H5	H6
C1		2.0655	4.3951	1.0911	1.0911	1.0911
Mg2	2.0655		2.3296	2.6653	2.6653	2.6653
Br3	4.3951	2.3296		4.9002	4.9002	4.9002
H4	1.0911	2.6653	4.9002		1.7592	1.7592
H5	1.0911	2.6653	4.9002	1.7592		1.7592
H6	1.0911	2.6653	4.9002	1.7592	1.7592

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000		Mg2	C1	H4	111.431
Mg2	C1	H5	111.431		Mg2	C1	H6	111.431
H4	C1	H5	107.443		H4	C1	H6	107.443
H5	C1	H6	107.443