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	hartrees
Energy at 0K	-2813.611110
Energy at 298.15K
HF Energy	-2813.611110
Nuclear repulsion energy	164.642234

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	2962	2945	14.81	147.17	0.00	0.00
2	A₁	1090	1083	5.20	59.54	0.08	0.14
3	A₁	589	586	66.02	12.46	0.07	0.14
4	A₁	291	290	13.51	24.01	0.19	0.32
5	E	3058	3040	6.79	132.48	0.75	0.86
5	E	3058	3040	6.79	132.48	0.75	0.86
6	E	1375	1367	0.01	3.33	0.75	0.86
6	E	1375	1367	0.01	3.33	0.75	0.86
7	E	572	568	77.26	4.01	0.75	0.86
7	E	572	568	77.26	4.01	0.75	0.86
8	E	99	99	19.78	0.74	0.75	0.86
8	E	99	99	19.78	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.211
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.246
H4	0.000	1.035	-3.613
H5	0.897	-0.518	-3.613
H6	-0.897	-0.518	-3.613

	C1	Mg2	Br3	H4	H5	H6
C1		2.0856	4.4570	1.1106	1.1106	1.1106
Mg2	2.0856		2.3714	2.6943	2.6943	2.6943
Br3	4.4570	2.3714		4.9680	4.9680	4.9680
H4	1.1106	2.6943	4.9680		1.7932	1.7932
H5	1.1106	2.6943	4.9680	1.7932		1.7932
H6	1.1106	2.6943	4.9680	1.7932	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.217
Mg2	C1	H5	111.217	Mg2	C1	H6	111.217
H4	C1	H5	107.671	H4	C1	H6	107.671
H5	C1	H6	107.671

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.333
2	Mg	0.466
3	Br	-0.293
4	H	0.053
5	H	0.053
6	H	0.053

	x	y	z	Total
	0.000	0.000	-2.181	2.181
CHELPG
AIM
ESP

<r²>	196.869
(<r²>)^1/2	14.031

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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