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	hartrees
Energy at 0K	-2811.732733
Energy at 298.15K
HF Energy	-2811.732733
Nuclear repulsion energy	165.603411

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	3128	2835	38.85	133.18	0.01	0.01
2	A₁	1265	1147	0.01	80.56	0.18	0.31
3	A₁	617	559	86.38	15.88	0.13	0.24
4	A₁	304	275	16.84	16.22	0.16	0.28
5	E	3195	2896	25.31	126.09	0.75	0.86
5	E	3195	2896	25.31	126.09	0.75	0.86
6	E	1561	1415	0.05	1.30	0.75	0.86
6	E	1561	1415	0.05	1.30	0.75	0.86
7	E	607	550	82.48	5.33	0.75	0.86
7	E	607	550	82.48	5.33	0.75	0.86
8	E	106	96	34.45	0.80	0.75	0.86
8	E	106	96	34.45	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.240
H4	0.000	1.011	-3.599
H5	0.876	-0.506	-3.599
H6	-0.876	-0.506	-3.599

	C1	Mg2	Br3	H4	H5	H6
C1		2.0846	4.4419	1.0862	1.0862	1.0862
Mg2	2.0846		2.3573	2.6797	2.6797	2.6797
Br3	4.4419	2.3573		4.9434	4.9434	4.9434
H4	1.0862	2.6797	4.9434		1.7513	1.7513
H5	1.0862	2.6797	4.9434	1.7513		1.7513
H6	1.0862	2.6797	4.9434	1.7513	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.439
Mg2	C1	H5	111.439	Mg2	C1	H6	111.439
H4	C1	H5	107.434	H4	C1	H6	107.434
H5	C1	H6	107.434

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

using model chemistry: HF/Def2TZVPP

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	-0.658
2	Mg	0.912
3	Br	-0.522
4	H	0.089
5	H	0.089
6	H	0.089

	x	y	z	Total
	0.000	0.000	-2.138	2.138
CHELPG
AIM
ESP

<r²>	196.239
(<r²>)^1/2	14.009

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

using model chemistry: HF/Def2TZVPP

States and conformations

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