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	hartrees
Energy at 0K	-2800.783275
Energy at 298.15K
HF Energy	-2800.783275
Nuclear repulsion energy	167.610800

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	3048	2889	13.65	84.44	0.00	0.00
2	A₁	1268	1202	2.67	37.95	0.04	0.08
3	A₁	627	594	70.69	10.60	0.05	0.09
4	A₁	316	299	11.14	14.20	0.16	0.28
5	E	3129	2966	11.40	113.05	0.75	0.86
5	E	3129	2966	11.43	113.10	0.75	0.86
6	E	1542	1462	0.06	6.02	0.75	0.86
6	E	1542	1462	0.06	6.03	0.75	0.86
7	E	659	625	111.99	3.20	0.75	0.86
7	E	659	625	111.98	3.20	0.75	0.86
8	E	124	118	26.64	0.18	0.75	0.86
8	E	124	118	26.63	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.170
Mg2	0.000	0.000	-1.093
Br3	0.000	0.000	1.224
H4	0.000	1.024	-3.567
H5	0.887	-0.512	-3.567
H6	-0.887	-0.512	-3.567

	C1	Mg2	Br3	H4	H5	H6
C1		2.0773	4.3937	1.0979	1.0979	1.0979
Mg2	2.0773		2.3164	2.6775	2.6775	2.6775
Br3	4.3937	2.3164		4.8986	4.8986	4.8986
H4	1.0979	2.6775	4.8986		1.7731	1.7731
H5	1.0979	2.6775	4.8986	1.7731		1.7731
H6	1.0979	2.6775	4.8986	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.185
Mg2	C1	H5	111.185	Mg2	C1	H6	111.185
H4	C1	H5	107.704	H4	C1	H6	107.704
H5	C1	H6	107.704

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

using model chemistry: wB97X-D/3-21G*

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	-1.001
2	Mg	0.715
3	Br	-0.350
4	H	0.212
5	H	0.212
6	H	0.212

	x	y	z	Total
	0.000	0.000	-1.839	1.839
CHELPG
AIM
ESP

<r²>	191.331
(<r²>)^1/2	13.832

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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