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	hartrees
Energy at 0K	-2814.244092
Energy at 298.15K
HF Energy	-2814.244092
Nuclear repulsion energy	165.313301

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	3013	2911	28.71	128.48	0.00	0.00
2	A₁	1200	1159	0.91	84.50	0.11	0.20
3	A₁	601	580	75.55	13.62	0.11	0.20
4	A₁	296	286	16.22	21.93	0.21	0.34
5	E	3083	2979	17.76	137.86	0.75	0.86
5	E	3083	2979	17.76	137.86	0.75	0.86
6	E	1480	1430	0.27	2.54	0.75	0.86
6	E	1480	1430	0.27	2.54	0.75	0.86
7	E	610	589	77.66	3.59	0.75	0.86
7	E	610	589	77.66	3.59	0.75	0.86
8	E	109	105	25.85	0.54	0.75	0.86
8	E	109	105	25.85	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.120
Br3	0.000	0.000	1.242
H4	0.000	1.017	-3.607
H5	0.881	-0.509	-3.607
H6	-0.881	-0.509	-3.607

	C1	Mg2	Br3	H4	H5	H6
C1		2.0820	4.4440	1.0947	1.0947	1.0947
Mg2	2.0820		2.3619	2.6867	2.6867	2.6867
Br3	4.4440	2.3619		4.9542	4.9542	4.9542
H4	1.0947	2.6867	4.9542		1.7618	1.7618
H5	1.0947	2.6867	4.9542	1.7618		1.7618
H6	1.0947	2.6867	4.9542	1.7618	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.697
Mg2	C1	H5	111.697	Mg2	C1	H6	111.697
H4	C1	H5	107.157	H4	C1	H6	107.157
H5	C1	H6	107.157

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

using model chemistry: B3LYP/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	-1.013
2	Mg	0.726
3	Br	-0.383
4	H	0.223
5	H	0.223
6	H	0.223

	x	y	z	Total
	0.000	0.000	-2.297	2.297
CHELPG
AIM
ESP

<r²>	196.287
(<r²>)^1/2	14.010

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

using model chemistry: B3LYP/6-311G*

States and conformations

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