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	hartrees
Energy at 0K	-2814.219264
Energy at 298.15K
HF Energy	-2814.219264
Nuclear repulsion energy	165.636833

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	3003	2899	27.91	183.75	0.00	0.00
2	A₁	1166	1126	1.92	109.77	0.18	0.31
3	A₁	597	576	81.00	13.01	0.17	0.29
4	A₁	295	285	14.77	26.11	0.13	0.23
5	E	3076	2969	16.77	119.87	0.75	0.86
5	E	3076	2969	16.77	120.09	0.75	0.86
6	E	1461	1410	0.14	0.18	0.75	0.86
6	E	1461	1410	0.14	0.17	0.75	0.86
7	E	577	557	68.92	8.81	0.75	0.86
7	E	577	557	68.92	9.00	0.75	0.86
8	E	100	97	26.63	1.61	0.75	0.86
8	E	100	97	26.63	1.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.197
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.239
H4	0.000	1.018	-3.599
H5	0.882	-0.509	-3.599
H6	-0.882	-0.509	-3.599

	C1	Mg2	Br3	H4	H5	H6
C1		2.0807	4.4366	1.0946	1.0946	1.0946
Mg2	2.0807		2.3559	2.6832	2.6832	2.6832
Br3	4.4366	2.3559		4.9444	4.9444	4.9444
H4	1.0946	2.6832	4.9444		1.7636	1.7636
H5	1.0946	2.6832	4.9444	1.7636		1.7636
H6	1.0946	2.6832	4.9444	1.7636	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.533
Mg2	C1	H5	111.533	Mg2	C1	H6	111.533
H4	C1	H5	107.333	H4	C1	H6	107.333
H5	C1	H6	107.333

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.772
2	Mg	0.756
3	Br	-0.472
4	H	0.163
5	H	0.163
6	H	0.163

	x	y	z	Total
	0.000	0.000	-2.100	2.100
CHELPG
AIM
ESP

<r²>	195.643
(<r²>)^1/2	13.987

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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