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	hartrees
Energy at 0K	-2811.505171
Energy at 298.15K
HF Energy	-2811.505171
Nuclear repulsion energy	163.938717

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	3024	2910	30.96	120.42	0.00	0.00
2	A₁	1246	1199	0.11	60.89	0.04	0.08
3	A₁	612	589	41.10	17.96	0.06	0.11
4	A₁	296	285	12.22	20.62	0.19	0.32
5	E	3115	2997	18.15	149.08	0.75	0.86
5	E	3115	2997	18.15	149.07	0.75	0.86
6	E	1518	1460	0.31	7.42	0.75	0.86
6	E	1518	1460	0.31	7.42	0.75	0.86
7	E	658	633	104.80	4.58	0.75	0.86
7	E	658	633	104.80	4.57	0.75	0.86
8	E	129	125	26.64	0.05	0.75	0.86
8	E	129	125	26.64	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.215
Mg2	0.000	0.000	-1.142
Br3	0.000	0.000	1.252
H4	0.000	1.025	-3.611
H5	0.888	-0.513	-3.611
H6	-0.888	-0.513	-3.611

	C1	Mg2	Br3	H4	H5	H6
C1		2.0733	4.4678	1.0986	1.0986	1.0986
Mg2	2.0733		2.3946	2.6728	2.6728	2.6728
Br3	4.4678	2.3946		4.9698	4.9698	4.9698
H4	1.0986	2.6728	4.9698		1.7754	1.7754
H5	1.0986	2.6728	4.9698	1.7754		1.7754
H6	1.0986	2.6728	4.9698	1.7754	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.082
Mg2	C1	H5	111.082	Mg2	C1	H6	111.082
H4	C1	H5	107.814	H4	C1	H6	107.814
H5	C1	H6	107.814

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

using model chemistry: TPSSh/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	-0.871
2	Mg	0.786
3	Br	-0.434
4	H	0.173
5	H	0.173
6	H	0.173

	x	y	z	Total
	0.000	0.000	-3.009	3.009
CHELPG
AIM
ESP

<r²>	198.379
(<r²>)^1/2	14.085

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

using model chemistry: TPSSh/6-31G

States and conformations

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