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	hartrees
Energy at 0K	-2800.369464
Energy at 298.15K
HF Energy	-2800.369464
Nuclear repulsion energy	163.037886

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	3011	2917	21.61	104.38	0.00	0.00
2	A₁	1258	1219	0.21	53.31	0.02	0.04
3	A₁	616	597	44.18	15.57	0.04	0.08
4	A₁	294	284	10.06	20.47	0.19	0.32
5	E	3085	2989	15.59	134.63	0.75	0.86
5	E	3085	2989	15.59	134.64	0.75	0.86
6	E	1540	1492	0.09	7.48	0.75	0.86
6	E	1540	1492	0.09	7.48	0.75	0.86
7	E	665	644	109.65	5.08	0.75	0.86
7	E	665	644	109.65	5.08	0.75	0.86
8	E	93	90	23.68	0.01	0.75	0.86
8	E	93	90	23.68	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.239
Mg2	0.000	0.000	-1.145
Br3	0.000	0.000	1.260
H4	0.000	1.025	-3.638
H5	0.888	-0.513	-3.638
H6	-0.888	-0.513	-3.638

	C1	Mg2	Br3	H4	H5	H6
C1		2.0935	4.4984	1.1005	1.1005	1.1005
Mg2	2.0935		2.4050	2.6958	2.6958	2.6958
Br3	4.4984	2.4050		5.0043	5.0043	5.0043
H4	1.1005	2.6958	5.0043		1.7759	1.7759
H5	1.1005	2.6958	5.0043	1.7759		1.7759
H6	1.1005	2.6958	5.0043	1.7759	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.301
Mg2	C1	H5	111.301	Mg2	C1	H6	111.301
H4	C1	H5	107.582	H4	C1	H6	107.582
H5	C1	H6	107.581

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

using model chemistry: TPSSh/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	-0.997
2	Mg	0.781
3	Br	-0.423
4	H	0.213
5	H	0.213
6	H	0.213

	x	y	z	Total
	0.000	0.000	-2.671	2.671
CHELPG
AIM
ESP

<r²>	200.554
(<r²>)^1/2	14.162

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

using model chemistry: TPSSh/3-21G

States and conformations

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