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	hartrees
Energy at 0K	-2814.117606
Energy at 298.15K
HF Energy	-2814.117606
Nuclear repulsion energy	165.196438

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	3004	2893	33.83	125.20	0.00	0.00
2	A₁	1209	1164	1.39	91.88	0.09	0.16
3	A₁	597	575	80.05	12.98	0.09	0.16
4	A₁	296	285	15.62	20.43	0.19	0.32
5	E	3073	2960	22.54	142.24	0.75	0.86
5	E	3073	2960	22.54	142.24	0.75	0.86
6	E	1488	1433	0.06	2.20	0.75	0.86
6	E	1488	1433	0.06	2.20	0.75	0.86
7	E	600	578	84.08	4.89	0.75	0.86
7	E	600	578	84.07	4.88	0.75	0.86
8	E	107	103	27.68	0.49	0.75	0.86
8	E	107	103	27.68	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.206
Mg2	0.000	0.000	-1.118
Br3	0.000	0.000	1.243
H4	0.000	1.017	-3.616
H5	0.881	-0.508	-3.616
H6	-0.881	-0.508	-3.616

	C1	Mg2	Br3	H4	H5	H6
C1		2.0875	4.4489	1.0965	1.0965	1.0965
Mg2	2.0875		2.3613	2.6970	2.6970	2.6970
Br3	4.4489	2.3613		4.9646	4.9646	4.9646
H4	1.0965	2.6970	4.9646		1.7611	1.7611
H5	1.0965	2.6970	4.9646	1.7611		1.7611
H6	1.0965	2.6970	4.9646	1.7611	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.987
Mg2	C1	H5	111.987	Mg2	C1	H6	111.987
H4	C1	H5	106.842	H4	C1	H6	106.842
H5	C1	H6	106.843

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

using model chemistry: TPSSh/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	-1.038
2	Mg	0.755
3	Br	-0.395
4	H	0.226
5	H	0.226
6	H	0.226

	x	y	z	Total
	0.000	0.000	-2.242	2.242
CHELPG
AIM
ESP

<r²>	196.650
(<r²>)^1/2	14.023

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

using model chemistry: TPSSh/6-311G*

States and conformations

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