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	hartrees
Energy at 0K	-2813.024152
Energy at 298.15K
HF Energy	-2813.024152
Nuclear repulsion energy	165.213905

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	2981	2981	21.42	115.18	0.00	0.00
2	A₁	1158	1158	8.72	63.52	0.06	0.11
3	A₁	594	594	64.52	13.15	0.07	0.13
4	A₁	293	293	13.53	23.26	0.16	0.28
5	E	3068	3068	15.43	129.18	0.75	0.86
5	E	3068	3068	15.43	129.17	0.75	0.86
6	E	1449	1449	0.39	3.77	0.75	0.86
6	E	1449	1449	0.39	3.77	0.75	0.86
7	E	602	602	84.05	3.11	0.75	0.86
7	E	602	602	84.07	3.11	0.75	0.86
8	E	121	121	21.05	0.64	0.75	0.86
8	E	121	121	21.05	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.211
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.242
H4	0.000	1.023	-3.614
H5	0.886	-0.512	-3.614
H6	-0.886	-0.512	-3.614

	C1	Mg2	Br3	H4	H5	H6
C1		2.0961	4.4535	1.0999	1.0999	1.0999
Mg2	2.0961		2.3574	2.7006	2.7006	2.7006
Br3	4.4535	2.3574		4.9633	4.9633	4.9633
H4	1.0999	2.7006	4.9633		1.7725	1.7725
H5	1.0999	2.7006	4.9633	1.7725		1.7725
H6	1.0999	2.7006	4.9633	1.7725	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.501
Mg2	C1	H5	111.501	Mg2	C1	H6	111.501
H4	C1	H5	107.368	H4	C1	H6	107.368
H5	C1	H6	107.368

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

using model chemistry: B97D3/6-31G**

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	-0.623
2	Mg	0.544
3	Br	-0.291
4	H	0.123
5	H	0.123
6	H	0.123

	x	y	z	Total
	0.000	0.000	-2.131	2.131
CHELPG
AIM
ESP

<r²>	196.062
(<r²>)^1/2	14.002

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

using model chemistry: B97D3/6-31G**

States and conformations

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