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	hartrees
Energy at 0K	-2800.508780
Energy at 298.15K
HF Energy	-2800.508780
Nuclear repulsion energy	163.681201

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	3028	2922	16.67	102.21	0.00	0.00
2	A₁	1255	1211	0.06	50.71	0.03	0.06
3	A₁	623	601	41.31	15.18	0.05	0.10
4	A₁	295	285	10.02	21.54	0.20	0.34
5	E	3103	2994	11.92	127.87	0.75	0.86
5	E	3103	2994	11.92	127.87	0.75	0.86
6	E	1538	1484	0.24	7.61	0.75	0.86
6	E	1538	1484	0.24	7.61	0.75	0.86
7	E	671	648	105.52	4.14	0.75	0.86
7	E	671	648	105.52	4.14	0.75	0.86
8	E	94	91	21.38	0.01	0.75	0.86
8	E	94	91	21.38	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.225
Mg2	0.000	0.000	-1.142
Br3	0.000	0.000	1.255
H4	0.000	1.024	-3.619
H5	0.887	-0.512	-3.619
H6	-0.887	-0.512	-3.619

	C1	Mg2	Br3	H4	H5	H6
C1		2.0835	4.4798	1.0974	1.0974	1.0974
Mg2	2.0835		2.3963	2.6809	2.6809	2.6809
Br3	4.4798	2.3963		4.9802	4.9802	4.9802
H4	1.0974	2.6809	4.9802		1.7740	1.7740
H5	1.0974	2.6809	4.9802	1.7740		1.7740
H6	1.0974	2.6809	4.9802	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.038
Mg2	C1	H5	111.038	Mg2	C1	H6	111.038
H4	C1	H5	107.860	H4	C1	H6	107.860
H5	C1	H6	107.860

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

using model chemistry: B3LYP/3-21G

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	-0.955
2	Mg	0.727
3	Br	-0.391
4	H	0.207
5	H	0.207
6	H	0.207

	x	y	z	Total
	0.000	0.000	-2.592	2.592
CHELPG
AIM
ESP

<r²>	198.936
(<r²>)^1/2	14.104

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

using model chemistry: B3LYP/3-21G

States and conformations

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