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	hartrees
Energy at 0K	-2813.732498
Energy at 298.15K
HF Energy	-2813.732498
Nuclear repulsion energy	165.621132

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	3041	2924	16.38	134.81	0.00	0.00
2	A₁	1135	1092	1.05	57.12	0.10	0.18
3	A₁	607	584	73.93	12.62	0.09	0.16
4	A₁	300	289	14.53	19.04	0.19	0.32
5	E	3140	3019	7.08	130.99	0.75	0.86
5	E	3140	3019	7.08	131.00	0.75	0.86
6	E	1421	1366	0.02	3.43	0.75	0.86
6	E	1421	1366	0.02	3.43	0.75	0.86
7	E	583	560	83.93	4.12	0.75	0.86
7	E	583	560	83.93	4.12	0.75	0.86
8	E	104	100	24.58	0.61	0.75	0.86
8	E	104	100	24.58	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.193
Mg2	0.000	0.000	-1.118
Br3	0.000	0.000	1.239
H4	0.000	1.027	-3.594
H5	0.890	-0.514	-3.594
H6	-0.890	-0.514	-3.594

	C1	Mg2	Br3	H4	H5	H6
C1		2.0744	4.4313	1.1031	1.1031	1.1031
Mg2	2.0744		2.3569	2.6809	2.6809	2.6809
Br3	4.4313	2.3569		4.9411	4.9411	4.9411
H4	1.1031	2.6809	4.9411		1.7794	1.7794
H5	1.1031	2.6809	4.9411	1.7794		1.7794
H6	1.1031	2.6809	4.9411	1.7794	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.362
Mg2	C1	H5	111.362	Mg2	C1	H6	111.362
H4	C1	H5	107.517	H4	C1	H6	107.517
H5	C1	H6	107.517

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.386
2	Mg	0.531
3	Br	-0.326
4	H	0.061
5	H	0.061
6	H	0.061

	x	y	z	Total
	0.000	0.000	-2.191	2.191
CHELPG
AIM
ESP

<r²>	194.957
(<r²>)^1/2	13.963

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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