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	hartrees
Energy at 0K	-2812.214857
Energy at 298.15K
HF Energy	-2811.786495
Nuclear repulsion energy	166.284144

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.188
Mg2	0.000	0.000	-1.111
Br3	0.000	0.000	1.235
H4	0.000	1.012	-3.587
H5	0.876	-0.506	-3.587
H6	-0.876	-0.506	-3.587

	C1	Mg2	Br3	H4	H5	H6
C1		2.0765	4.4223	1.0877	1.0877	1.0877
Mg2	2.0765		2.3459	2.6748	2.6748	2.6748
Br3	4.4223	2.3459		4.9269	4.9269	4.9269
H4	1.0877	2.6748	4.9269		1.7522	1.7522
H5	1.0877	2.6748	4.9269	1.7522		1.7522
H6	1.0877	2.6748	4.9269	1.7522	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.554
Mg2	C1	H5	111.554	Mg2	C1	H6	111.554
H4	C1	H5	107.311	H4	C1	H6	107.311
H5	C1	H6	107.311

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

using model chemistry: CISD/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: CISD/daug-cc-pVTZ

States and conformations

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