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	hartrees
Energy at 0K	-2811.117412
Energy at 298.15K
HF Energy	-2811.014878
Nuclear repulsion energy	166.504308

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	3067	2910	15.38	105.38	0.00	0.00
2	A₁	1226	1163	4.32	57.89	0.08	0.15
3	A₁	614	582	65.49	11.26	0.08	0.15
4	A₁	308	292	13.47	20.05	0.18	0.31
5	E	3148	2987	13.48	122.19	0.75	0.86
5	E	3148	2987	13.48	122.19	0.75	0.86
6	E	1514	1436	0.03	4.57	0.75	0.86
6	E	1514	1436	0.03	4.57	0.75	0.86
7	E	624	592	87.65	2.43	0.75	0.86
7	E	624	592	87.65	2.43	0.75	0.86
8	E	126	119	23.68	0.55	0.75	0.86
8	E	126	119	23.68	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.186
Mg2	0.000	0.000	-1.106
Br3	0.000	0.000	1.233
H4	0.000	1.019	-3.585
H5	0.883	-0.510	-3.585
H6	-0.883	-0.510	-3.585

	C1	Mg2	Br3	H4	H5	H6
C1		2.0795	4.4181	1.0947	1.0947	1.0947
Mg2	2.0795		2.3386	2.6803	2.6803	2.6803
Br3	4.4181	2.3386		4.9242	4.9242	4.9242
H4	1.0947	2.6803	4.9242		1.7652	1.7652
H5	1.0947	2.6803	4.9242	1.7652		1.7652
H6	1.0947	2.6803	4.9242	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.405
Mg2	C1	H5	111.405	Mg2	C1	H6	111.405
H4	C1	H5	107.471	H4	C1	H6	107.471
H5	C1	H6	107.471

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.761
2	Mg	0.567
3	Br	-0.301
4	H	0.165
5	H	0.165
6	H	0.165

	x	y	z	Total
	0.000	0.000	-2.148	2.148
CHELPG
AIM
ESP

<r²>	193.553
(<r²>)^1/2	13.912

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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