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	hartrees
Energy at 0K	-2814.373414
Energy at 298.15K
HF Energy	-2814.373414
Nuclear repulsion energy	165.884331

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	3039	2907	20.67	135.67	0.00	0.00
2	A₁	1171	1120	0.06	77.49	0.10	0.19
3	A₁	609	582	82.26	12.95	0.10	0.18
4	A₁	300	287	15.91	19.24	0.20	0.33
5	E	3122	2987	12.09	128.05	0.75	0.86
5	E	3122	2987	12.09	128.03	0.75	0.86
6	E	1453	1390	0.12	2.08	0.75	0.86
6	E	1453	1390	0.12	2.08	0.75	0.86
7	E	597	571	82.69	4.26	0.75	0.86
7	E	597	571	82.69	4.26	0.75	0.86
8	E	109	104	27.88	0.47	0.75	0.86
8	E	109	104	27.88	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.191
Mg2	0.000	0.000	-1.116
Br3	0.000	0.000	1.237
H4	0.000	1.018	-3.592
H5	0.881	-0.509	-3.592
H6	-0.881	-0.509	-3.592

	C1	Mg2	Br3	H4	H5	H6
C1		2.0753	4.4285	1.0939	1.0939	1.0939
Mg2	2.0753		2.3532	2.6771	2.6771	2.6771
Br3	4.4285	2.3532		4.9354	4.9354	4.9354
H4	1.0939	2.6771	4.9354		1.7629	1.7629
H5	1.0939	2.6771	4.9354	1.7629		1.7629
H6	1.0939	2.6771	4.9354	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.494
Mg2	C1	H5	111.494	Mg2	C1	H6	111.494
H4	C1	H5	107.375	H4	C1	H6	107.375
H5	C1	H6	107.375

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

using model chemistry: mPW1PW91/6-311G**

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	-0.712
2	Mg	0.676
3	Br	-0.390
4	H	0.142
5	H	0.142
6	H	0.142

	x	y	z	Total
	0.000	0.000	-2.287	2.287
CHELPG
AIM
ESP

<r²>	194.867
(<r²>)^1/2	13.959

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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