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	hartrees
Energy at 0K	-2812.519500
Energy at 298.15K
HF Energy	-2811.732623
Nuclear repulsion energy	166.316494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3018	3018
2	A₁	1161	1161
3	A₁	611	611
4	A₁	303	303
5	E	3097	3097
5	E	3097	3097
6	E	1449	1449
6	E	1449	1449
7	E	576	576
7	E	576	576
8	E	104	104
8	E	103	103

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.184
Mg2	0.000	0.000	-1.112
Br3	0.000	0.000	1.234
H4	0.000	1.016	-3.584
H5	0.880	-0.508	-3.584
H6	-0.880	-0.508	-3.584

	C1	Mg2	Br3	H4	H5	H6
C1		2.0715	4.4178	1.0915	1.0915	1.0915
Mg2	2.0715		2.3463	2.6720	2.6720	2.6720
Br3	4.4178	2.3463		4.9236	4.9236	4.9236
H4	1.0915	2.6720	4.9236		1.7591	1.7591
H5	1.0915	2.6720	4.9236	1.7591		1.7591
H6	1.0915	2.6720	4.9236	1.7591	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.492
Mg2	C1	H5	111.492	Mg2	C1	H6	111.492
H4	C1	H5	107.377	H4	C1	H6	107.377
H5	C1	H6	107.377

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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: QCISD(T)=FULL/Def2TZVPP

States and conformations

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