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	hartrees
Energy at 0K	-2812.013901
Energy at 298.15K
HF Energy	-2811.694339
Nuclear repulsion energy	164.636939

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.216
Mg2	0.000	0.000	-1.123
Br3	0.000	0.000	1.247
H4	0.000	1.023	-3.622
H5	0.886	-0.512	-3.622
H6	-0.886	-0.512	-3.622

	C1	Mg2	Br3	H4	H5	H6
C1		2.0926	4.4631	1.1011	1.1011	1.1011
Mg2	2.0926		2.3704	2.7002	2.7002	2.7002
Br3	4.4631	2.3704		4.9756	4.9756	4.9756
H4	1.1011	2.7002	4.9756		1.7726	1.7726
H5	1.1011	2.7002	4.9756	1.7726		1.7726
H6	1.1011	2.7002	4.9756	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.646
Mg2	C1	H5	111.646	Mg2	C1	H6	111.646
H4	C1	H5	107.212	H4	C1	H6	107.212
H5	C1	H6	107.212

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

using model chemistry: CID/daug-cc-pVDZ

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: CID/daug-cc-pVDZ

States and conformations

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