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	hartrees
Energy at 0K	-53.979869
Energy at 298.15K
HF Energy	-53.979869
Nuclear repulsion energy	24.023448

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	3015	2898	37.73	126.01	0.00	0.00
2	A₁	1242	1193	15.81	116.16	0.11	0.19
3	A₁	611	588	55.66	22.87	0.15	0.26
4	A₁	281	270	13.36	21.77	0.22	0.36
5	E	3111	2991	23.01	139.37	0.75	0.86
5	E	3111	2991	23.01	139.37	0.75	0.86
6	E	1484	1426	3.58	6.45	0.75	0.86
6	E	1484	1426	3.58	6.45	0.75	0.86
7	E	660	634	108.52	5.50	0.75	0.86
7	E	660	634	108.53	5.49	0.75	0.86
8	E	104	100	27.98	0.00	0.75	0.86
8	E	104	100	27.98	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.233
Mg2	0.000	0.000	-1.165
Br3	0.000	0.000	1.265
H4	0.000	1.025	-3.632
H5	0.888	-0.513	-3.632
H6	-0.888	-0.513	-3.632

	C1	Mg2	Br3	H4	H5	H6
C1		2.0684	4.4980	1.1000	1.1000	1.1000
Mg2	2.0684		2.4296	2.6716	2.6716	2.6716
Br3	4.4980	2.4296		5.0028	5.0028	5.0028
H4	1.1000	2.6716	5.0028		1.7758	1.7758
H5	1.1000	2.6716	5.0028	1.7758		1.7758
H6	1.1000	2.6716	5.0028	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.249
Mg2	C1	H5	111.249	Mg2	C1	H6	111.249
H4	C1	H5	107.637	H4	C1	H6	107.637
H5	C1	H6	107.637

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

using model chemistry: B3LYP/LANL2DZ

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	-1.109
2	Mg	0.838
3	Br	-0.425
4	H	0.232
5	H	0.232
6	H	0.232

	x	y	z	Total
	0.000	0.000	-3.089	3.089
CHELPG
AIM
ESP

<r²>	139.762
(<r²>)^1/2	11.822

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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