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	hartrees
Energy at 0K	-2814.212306
Energy at 298.15K
HF Energy	-2814.212306
Nuclear repulsion energy	164.680288

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	2944	2928	26.86	190.39	0.00	0.01
2	A₁	1124	1118	4.32	131.01	0.20	0.33
3	A₁	580	577	73.52	15.53	0.18	0.31
4	A₁	285	284	15.26	32.67	0.16	0.27
5	E	3013	2997	12.68	119.13	0.75	0.86
5	E	3013	2997	12.68	119.14	0.75	0.86
6	E	1421	1414	0.00	0.17	0.75	0.86
6	E	1421	1414	0.00	0.17	0.75	0.86
7	E	581	578	59.21	7.95	0.75	0.86
7	E	581	578	59.22	7.96	0.75	0.86
8	E	96	95	22.69	1.91	0.75	0.86
8	E	96	95	22.69	1.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.216
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.247
H4	0.000	1.024	-3.610
H5	0.887	-0.512	-3.610
H6	-0.887	-0.512	-3.610

	C1	Mg2	Br3	H4	H5	H6
C1		2.0908	4.4627	1.0978	1.0978	1.0978
Mg2	2.0908		2.3719	2.6880	2.6880	2.6880
Br3	4.4627	2.3719		4.9639	4.9639	4.9639
H4	1.0978	2.6880	4.9639		1.7745	1.7745
H5	1.0978	2.6880	4.9639	1.7745		1.7745
H6	1.0978	2.6880	4.9639	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.051
Mg2	C1	H5	111.051	Mg2	C1	H6	111.051
H4	C1	H5	107.846	H4	C1	H6	107.846
H5	C1	H6	107.846

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.803
2	Mg	0.649
3	Br	-0.300
4	H	0.151
5	H	0.151
6	H	0.151

	x	y	z	Total
	0.000	0.000	-2.233	2.233
CHELPG
AIM
ESP

<r²>	197.699
(<r²>)^1/2	14.061

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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