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	hartrees
Energy at 0K	-2812.078592
Energy at 298.15K
HF Energy	-2812.078592
Nuclear repulsion energy	167.227817

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	3048	2910	12.88	107.59	0.00	0.00
2	A₁	1163	1110	1.72	52.01	0.12	0.21
3	A₁	616	588	72.44	9.48	0.09	0.16
4	A₁	309	295	11.71	19.67	0.15	0.26
5	E	3136	2994	10.24	113.13	0.75	0.86
5	E	3136	2994	10.24	113.11	0.75	0.86
6	E	1454	1388	0.26	2.81	0.75	0.86
6	E	1454	1388	0.26	2.81	0.75	0.86
7	E	579	553	87.21	2.26	0.75	0.86
7	E	579	553	87.21	2.26	0.75	0.86
8	E	117	112	23.00	0.75	0.75	0.86
8	E	117	112	23.00	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.168
Mg2	0.000	0.000	-1.101
Br3	0.000	0.000	1.227
H4	0.000	1.017	-3.572
H5	0.881	-0.509	-3.572
H6	-0.881	-0.509	-3.572

	C1	Mg2	Br3	H4	H5	H6
C1		2.0671	4.3954	1.0945	1.0945	1.0945
Mg2	2.0671		2.3284	2.6720	2.6720	2.6720
Br3	4.3954	2.3284		4.9058	4.9058	4.9058
H4	1.0945	2.6720	4.9058		1.7621	1.7621
H5	1.0945	2.6720	4.9058	1.7621		1.7621
H6	1.0945	2.6720	4.9058	1.7621	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.644
Mg2	C1	H5	111.645	Mg2	C1	H6	111.645
H4	C1	H5	107.213	H4	C1	H6	107.213
H5	C1	H6	107.213

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.682
2	Mg	0.374
3	Br	-0.157
4	H	0.155
5	H	0.155
6	H	0.155

	x	y	z	Total
	0.000	0.000	-2.110	2.110
CHELPG
AIM
ESP

<r²>	191.730
(<r²>)^1/2	13.847

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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