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	hartrees
Energy at 0K	-2811.622422
Energy at 298.15K
HF Energy	-2811.622422
Nuclear repulsion energy	164.665946

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	3051	3051	25.53	109.82	0.00	0.00
2	A₁	1265	1265	2.93	45.61	0.07	0.13
3	A₁	634	634	46.08	17.32	0.08	0.15
4	A₁	302	302	13.41	17.08	0.20	0.33
5	E	3147	3147	14.40	136.93	0.75	0.86
5	E	3147	3147	14.42	136.97	0.75	0.86
6	E	1517	1517	1.45	8.73	0.75	0.86
6	E	1517	1517	1.45	8.73	0.75	0.86
7	E	672	672	111.72	3.19	0.75	0.86
7	E	672	672	111.73	3.19	0.75	0.86
8	E	132	132	30.49	0.02	0.75	0.86
8	E	132	132	30.49	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.197
Mg2	0.000	0.000	-1.139
Br3	0.000	0.000	1.247
H4	0.000	1.023	-3.594
H5	0.886	-0.512	-3.594
H6	-0.886	-0.512	-3.594

	C1	Mg2	Br3	H4	H5	H6
C1		2.0583	4.4435	1.0974	1.0974	1.0974
Mg2	2.0583		2.3853	2.6599	2.6599	2.6599
Br3	4.4435	2.3853		4.9475	4.9475	4.9475
H4	1.0974	2.6599	4.9475		1.7719	1.7719
H5	1.0974	2.6599	4.9475	1.7719		1.7719
H6	1.0974	2.6599	4.9475	1.7719	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.212
Mg2	C1	H5	111.212	Mg2	C1	H6	111.212
H4	C1	H5	107.676	H4	C1	H6	107.676
H5	C1	H6	107.676

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

using model chemistry: wB97X-D/6-31G

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	-0.904
2	Mg	0.809
3	Br	-0.444
4	H	0.180
5	H	0.180
6	H	0.180

	x	y	z	Total
	0.000	0.000	-3.156	3.156
CHELPG
AIM
ESP

<r²>	196.728
(<r²>)^1/2	14.026

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

using model chemistry: wB97X-D/6-31G

States and conformations

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