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/6-311+G(3df,2p)

States and conformations

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

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.182
Mg2	0.000	0.000	-1.111
Br3	0.000	0.000	1.233
H4	0.000	1.017	-3.582
H5	0.881	-0.509	-3.582
H6	-0.881	-0.509	-3.582

Atom - Atom Distances (Å)

	C1	Mg2	Br3	H4	H5	H6
C1		2.0716	4.4157	1.0931	1.0931	1.0931
Mg2	2.0716		2.3441	2.6729	2.6729	2.6729
Br3	4.4157	2.3441		4.9222	4.9222	4.9222
H4	1.0931	2.6729	4.9222		1.7619	1.7619
H5	1.0931	2.6729	4.9222	1.7619		1.7619
H6	1.0931	2.6729	4.9222	1.7619	1.7619

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000		Mg2	C1	H4	111.475
Mg2	C1	H5	111.475		Mg2	C1	H6	111.475
H4	C1	H5	107.395		H4	C1	H6	107.395
H5	C1	H6	107.395