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	hartrees
Energy at 0K	-2813.617489
Energy at 298.15K
HF Energy	-2813.617489
Nuclear repulsion energy	164.847317

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	2958	2927	22.13	139.57	0.00	0.00
2	A₁	1150	1138	1.23	87.96	0.09	0.16
3	A₁	591	585	72.56	12.77	0.09	0.16
4	A₁	291	288	15.19	24.66	0.19	0.33
5	E	3038	3006	13.47	132.81	0.75	0.86
5	E	3038	3006	13.47	132.81	0.75	0.86
6	E	1431	1416	0.28	2.05	0.75	0.86
6	E	1431	1416	0.28	2.05	0.75	0.86
7	E	596	590	77.30	3.70	0.75	0.86
7	E	596	590	77.30	3.70	0.75	0.86
8	E	105	104	22.73	0.59	0.75	0.86
8	E	105	104	22.73	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.210
Mg2	0.000	0.000	-1.122
Br3	0.000	0.000	1.245
H4	0.000	1.024	-3.617
H5	0.887	-0.512	-3.617
H6	-0.887	-0.512	-3.617

	C1	Mg2	Br3	H4	H5	H6
C1		2.0881	4.4556	1.1022	1.1022	1.1022
Mg2	2.0881		2.3675	2.6970	2.6970	2.6970
Br3	4.4556	2.3675		4.9692	4.9692	4.9692
H4	1.1022	2.6970	4.9692		1.7741	1.7741
H5	1.1022	2.6970	4.9692	1.7741		1.7741
H6	1.1022	2.6970	4.9692	1.7741	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.664
Mg2	C1	H5	111.664	Mg2	C1	H6	111.664
H4	C1	H5	107.192	H4	C1	H6	107.192
H5	C1	H6	107.192

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

using model chemistry: PBEPBE/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	-1.044
2	Mg	0.695
3	Br	-0.363
4	H	0.237
5	H	0.237
6	H	0.237

	x	y	z	Total
	0.000	0.000	-2.310	2.310
CHELPG
AIM
ESP

<r²>	197.070
(<r²>)^1/2	14.038

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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