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	hartrees
Energy at 0K	-2813.595541
Energy at 298.15K
HF Energy	-2813.492517
Nuclear repulsion energy	165.637513

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	3036	3036	21.42	142.37	0.00	0.00
2	A₁	1184	1184	1.18	78.40	0.12	0.21
3	A₁	607	607	77.99	12.82	0.10	0.18
4	A₁	301	301	15.48	20.57	0.20	0.34
5	E	3115	3115	15.00	130.68	0.75	0.86
5	E	3115	3115	15.00	130.68	0.75	0.86
6	E	1467	1467	0.01	2.36	0.75	0.86
6	E	1467	1467	0.01	2.36	0.75	0.86
7	E	602	602	77.76	4.24	0.75	0.86
7	E	602	602	77.76	4.24	0.75	0.86
8	E	109	109	27.27	0.52	0.75	0.86
8	E	109	109	27.27	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.198
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.239
H4	0.000	1.019	-3.596
H5	0.882	-0.509	-3.596
H6	-0.882	-0.509	-3.596

	C1	Mg2	Br3	H4	H5	H6
C1		2.0812	4.4373	1.0939	1.0939	1.0939
Mg2	2.0812		2.3562	2.6807	2.6807	2.6807
Br3	4.4373	2.3562		4.9419	4.9419	4.9419
H4	1.0939	2.6807	4.9419		1.7645	1.7645
H5	1.0939	2.6807	4.9419	1.7645		1.7645
H6	1.0939	2.6807	4.9419	1.7645	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.359
Mg2	C1	H5	111.359	Mg2	C1	H6	111.359
H4	C1	H5	107.519	H4	C1	H6	107.519
H5	C1	H6	107.519

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

using model chemistry: B2PLYP/6-311G**

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	-0.643
2	Mg	0.668
3	Br	-0.389
4	H	0.121
5	H	0.121
6	H	0.121

	x	y	z	Total
	0.000	0.000	-2.243	2.243
CHELPG
AIM
ESP

<r²>	195.714
(<r²>)^1/2	13.990

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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