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	hartrees
Energy at 0K	-2811.559091
Energy at 298.15K
HF Energy	-2811.559091
Nuclear repulsion energy	164.362208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2912	22.50
2	A₁	1237	1185	0.65
3	A₁	621	595	41.38
4	A₁	298	285	12.69
5	E	3141	3008	12.58
5	E	3141	3008	12.58
6	E	1506	1443	1.15
6	E	1506	1443	1.15
7	E	665	637	104.97
7	E	665	637	104.97
8	E	132	126	26.39
8	E	132	126	26.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.205
Mg2	0.000	0.000	-1.141
Br3	0.000	0.000	1.249
H4	0.000	1.025	-3.597
H5	0.888	-0.513	-3.597
H6	-0.888	-0.513	-3.597

	C1	Mg2	Br3	H4	H5	H6
C1		2.0635	4.4534	1.0978	1.0978	1.0978
Mg2	2.0635		2.3899	2.6615	2.6615	2.6615
Br3	4.4534	2.3899		4.9532	4.9532	4.9532
H4	1.0978	2.6615	4.9532		1.7756	1.7756
H5	1.0978	2.6615	4.9532	1.7756		1.7756
H6	1.0978	2.6615	4.9532	1.7756	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.954
Mg2	C1	H5	110.954	Mg2	C1	H6	110.954
H4	C1	H5	107.948	H4	C1	H6	107.948
H5	C1	H6	107.948

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

using model chemistry: B3PW91/6-31G

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	-0.903
2	Mg	0.780
3	Br	-0.428
4	H	0.184
5	H	0.184
6	H	0.184

	x	y	z	Total
	0.000	0.000	-3.072	3.072
CHELPG
AIM
ESP

<r²>	197.190
(<r²>)^1/2	14.042

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

using model chemistry: B3PW91/6-31G

States and conformations

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