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	hartrees
Energy at 0K	-2812.270006
Energy at 298.15K
HF Energy	-2811.786445
Nuclear repulsion energy	165.863406

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.113
Br3	0.000	0.000	1.238
H4	0.000	1.017	-3.597
H5	0.881	-0.509	-3.597
H6	-0.881	-0.509	-3.597

	C1	Mg2	Br3	H4	H5	H6
C1		2.0828	4.4335	1.0933	1.0933	1.0933
Mg2	2.0828		2.3507	2.6840	2.6840	2.6840
Br3	4.4335	2.3507		4.9404	4.9404	4.9404
H4	1.0933	2.6840	4.9404		1.7616	1.7616
H5	1.0933	2.6840	4.9404	1.7616		1.7617
H6	1.0933	2.6840	4.9404	1.7616	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.518
Mg2	C1	H5	111.518	Mg2	C1	H6	111.518
H4	C1	H5	107.349	H4	C1	H6	107.349
H5	C1	H6	107.349

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)

using model chemistry: CCSD/daug-cc-pVTZ

States and conformations

	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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)