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	hartrees
Energy at 0K	-2814.226284
Energy at 298.15K
HF Energy	-2814.226284
Nuclear repulsion energy	165.814258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	609	609	89.13	4.09	0.75	0.86
2	?_a	609	609	89.16	4.09	0.75	0.86
3	?_a	603	603	89.05	12.82	0.11	0.19
4	A₁	3028	3028	28.66	117.73	0.00	0.00
5	A₁	1216	1216	0.24	72.73	0.11	0.20
5	A₁	300	300	15.72	16.31	0.18	0.31
6	E	3105	3105	16.99	132.12	0.75	0.86
6	E	3105	3105	17.04	132.14	0.75	0.86
7	E	1484	1484	0.37	2.54	0.75	0.86
7	E	1484	1484	0.37	2.55	0.75	0.86
8	E	107	107	31.31	0.45	0.75	0.86
8	E	107	107	31.32	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.190
Mg2	0.000	0.000	-1.116
Br3	0.000	0.000	1.238
H4	0.000	1.015	-3.602
H5	0.879	-0.508	-3.602
H6	-0.879	-0.508	-3.602

	C1	Mg2	Br3	H4	H5	H6
C1		2.0740	4.4279	1.0954	1.0954	1.0954
Mg2	2.0740		2.3540	2.6850	2.6850	2.6850
Br3	4.4279	2.3540		4.9450	4.9450	4.9450
H4	1.0954	2.6850	4.9450		1.7581	1.7581
H5	1.0954	2.6850	4.9450	1.7581		1.7582
H6	1.0954	2.6850	4.9450	1.7581	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.080
Mg2	C1	H5	112.080	Mg2	C1	H6	112.080
H4	C1	H5	106.741	H4	C1	H6	106.741
H5	C1	H6	106.741

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

using model chemistry: wB97X-D/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	-1.066
2	Mg	0.759
3	Br	-0.395
4	H	0.234
5	H	0.234
6	H	0.234

	x	y	z	Total
	0.000	0.000	-2.253	2.253
CHELPG
AIM
ESP

<r²>	195.234
(<r²>)^1/2	13.973

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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