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	hartrees
Energy at 0K	-2811.953912
Energy at 298.15K
HF Energy	-2811.953912
Nuclear repulsion energy	167.593408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	627	597	71.36	9.49	0.13	0.23
2	?_a	584	556	81.13	0.77	0.75	0.86
3	?_a	584	556	81.35	0.80	0.75	0.86
4	A₁	3060	2914	9.88	117.90	0.00	0.00
5	A₁	1160	1105	3.05	43.38	0.20	0.33
5	A₁	312	297	12.48	19.22	0.15	0.27
6	E	3148	2998	8.49	112.22	0.75	0.86
6	E	3148	2998	8.43	112.57	0.75	0.86
7	E	1456	1387	0.19	4.80	0.75	0.86
7	E	1456	1387	0.19	4.79	0.75	0.86
8	E	114	109	22.65	0.96	0.75	0.86
8	E	114	109	22.68	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.162
Mg2	0.000	0.000	-1.100
Br3	0.000	0.000	1.224
H4	0.000	1.019	-3.559
H5	0.882	-0.509	-3.559
H6	-0.882	-0.509	-3.559

	C1	Mg2	Br3	H4	H5	H6
C1		2.0625	4.3860	1.0932	1.0932	1.0932
Mg2	2.0625		2.3236	2.6620	2.6620	2.6620
Br3	4.3860	2.3236		4.8902	4.8902	4.8902
H4	1.0932	2.6620	4.8902		1.7643	1.7643
H5	1.0932	2.6620	4.8902	1.7643		1.7643
H6	1.0932	2.6620	4.8902	1.7643	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.289
Mg2	C1	H5	111.289	Mg2	C1	H6	111.289
H4	C1	H5	107.594	H4	C1	H6	107.594
H5	C1	H6	107.594

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

using model chemistry: M06-2X/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	-0.634
2	Mg	0.346
3	Br	-0.149
4	H	0.146
5	H	0.146
6	H	0.146

	x	y	z	Total
	0.000	0.000	-2.146	2.146
CHELPG
AIM
ESP

	x	y	z
x	6.970	0.000	0.000
y	0.000	6.970	0.001
z	0.000	0.001	10.708

<r²>	190.979
(<r²>)^1/2	13.820

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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