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	hartrees
Energy at 0K	-2811.649999
Energy at 298.15K
HF Energy	-2811.649999
Nuclear repulsion energy	166.071522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3028	2905	24.99	106.46	0.00	0.00
2	A₁	1219	1170	5.69	62.87	0.06	0.10
3	A₁	604	579	68.63	11.48	0.07	0.13
4	A₁	303	291	13.12	19.68	0.17	0.29
5	E	3104	2978	18.80	135.20	0.75	0.86
5	E	3104	2978	18.81	135.20	0.75	0.86
6	E	1506	1445	0.19	4.29	0.75	0.86
6	E	1506	1445	0.19	4.29	0.75	0.86
7	E	613	588	88.68	3.32	0.75	0.86
7	E	613	588	88.69	3.32	0.75	0.86
8	E	125	120	24.24	0.50	0.75	0.86
8	E	125	120	24.24	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.194
Mg2	0.000	0.000	-1.108
Br3	0.000	0.000	1.236
H4	0.000	1.020	-3.601
H5	0.883	-0.510	-3.601
H6	-0.883	-0.510	-3.601

	C1	Mg2	Br3	H4	H5	H6
C1		2.0866	4.4301	1.0981	1.0981	1.0981
Mg2	2.0866		2.3434	2.6938	2.6938	2.6938
Br3	4.4301	2.3434		4.9430	4.9430	4.9430
H4	1.0981	2.6938	4.9430		1.7668	1.7668
H5	1.0981	2.6938	4.9430	1.7668		1.7668
H6	1.0981	2.6938	4.9430	1.7668	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.729
Mg2	C1	H5	111.729	Mg2	C1	H6	111.729
H4	C1	H5	107.122	H4	C1	H6	107.122
H5	C1	H6	107.122

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

using model chemistry: TPSSh/6-31G*

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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Number	Element	Mulliken
1	C	-0.787
2	Mg	0.572
3	Br	-0.295
4	H	0.170
5	H	0.170
6	H	0.170

	x	y	z	Total
	0.000	0.000	-2.067	2.067
CHELPG
AIM
ESP

<r²>	194.455
(<r²>)^1/2	13.945

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

using model chemistry: TPSSh/6-31G*

States and conformations

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