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	hartrees
Energy at 0K	-2811.765465
Energy at 298.15K
HF Energy	-2811.765465
Nuclear repulsion energy	164.575879

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	3058	2895	21.84	117.22	0.00	0.00
2	A₁	1246	1179	1.08	54.91	0.06	0.11
3	A₁	625	592	41.35	17.67	0.07	0.13
4	A₁	300	284	12.74	19.42	0.20	0.34
5	E	3159	2991	11.76	137.28	0.75	0.86
5	E	3159	2991	11.76	137.26	0.75	0.86
6	E	1514	1433	1.31	7.61	0.75	0.86
6	E	1514	1433	1.32	7.61	0.75	0.86
7	E	668	632	107.55	3.45	0.75	0.86
7	E	668	632	107.54	3.44	0.75	0.86
8	E	132	125	27.29	0.04	0.75	0.86
8	E	132	125	27.29	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.200
Mg2	0.000	0.000	-1.140
Br3	0.000	0.000	1.247
H4	0.000	1.024	-3.592
H5	0.886	-0.512	-3.592
H6	-0.886	-0.512	-3.592

	C1	Mg2	Br3	H4	H5	H6
C1		2.0605	4.4474	1.0961	1.0961	1.0961
Mg2	2.0605		2.3869	2.6577	2.6577	2.6577
Br3	4.4474	2.3869		4.9467	4.9467	4.9467
H4	1.0961	2.6577	4.9467		1.7729	1.7729
H5	1.0961	2.6577	4.9467	1.7729		1.7729
H6	1.0961	2.6577	4.9467	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.966
Mg2	C1	H5	110.966	Mg2	C1	H6	110.966
H4	C1	H5	107.936	H4	C1	H6	107.936
H5	C1	H6	107.936

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

using model chemistry: mPW1PW91/6-31G

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	-0.923
2	Mg	0.790
3	Br	-0.432
4	H	0.188
5	H	0.188
6	H	0.188

	x	y	z	Total
	0.000	0.000	-3.081	3.081
CHELPG
AIM
ESP

<r²>	196.769
(<r²>)^1/2	14.027

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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