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	hartrees
Energy at 0K	-2810.921278
Energy at 298.15K
HF Energy	-2810.872856
Nuclear repulsion energy	164.092339

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	3048	3048	23.86	118.46	0.00	0.00
2	A₁	1261	1261	0.13	55.07	0.07	0.13
3	A₁	618	618	39.84	16.85	0.07	0.13
4	A₁	298	298	12.39	21.88	0.21	0.35
5	E	3139	3139	16.39	137.01	0.75	0.86
5	E	3139	3139	16.39	137.01	0.75	0.86
6	E	1524	1524	0.48	8.11	0.75	0.86
6	E	1524	1524	0.48	8.11	0.75	0.86
7	E	666	666	102.26	3.27	0.75	0.86
7	E	666	666	102.26	3.28	0.75	0.86
8	E	131	131	26.41	0.05	0.75	0.86
8	E	131	131	26.41	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.214
Mg2	0.000	0.000	-1.141
Br3	0.000	0.000	1.251
H4	0.000	1.025	-3.605
H5	0.888	-0.512	-3.605
H6	-0.888	-0.512	-3.605

	C1	Mg2	Br3	H4	H5	H6
C1		2.0732	4.4651	1.0971	1.0971	1.0971
Mg2	2.0732		2.3919	2.6693	2.6693	2.6693
Br3	4.4651	2.3919		4.9635	4.9635	4.9635
H4	1.0971	2.6693	4.9635		1.7752	1.7752
H5	1.0971	2.6693	4.9635	1.7752		1.7752
H6	1.0971	2.6693	4.9635	1.7752	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.905
Mg2	C1	H5	110.905	Mg2	C1	H6	110.905
H4	C1	H5	108.000	H4	C1	H6	108.000
H5	C1	H6	108.000

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

using model chemistry: B2PLYP/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	-0.816
2	Mg	0.765
3	Br	-0.425
4	H	0.159
5	H	0.159
6	H	0.159

	x	y	z	Total
	0.000	0.000	-3.029	3.029
CHELPG
AIM
ESP

<r²>	198.242
(<r²>)^1/2	14.080

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

using model chemistry: B2PLYP/6-31G

States and conformations

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