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	hartrees
Energy at 0K	-2811.783515
Energy at 298.15K
HF Energy	-2811.783515
Nuclear repulsion energy	166.355054

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	3035	2908	18.60	105.22	0.00	0.00
2	A₁	1209	1158	4.70	55.87	0.08	0.14
3	A₁	607	582	64.85	11.29	0.08	0.16
4	A₁	304	291	13.48	21.25	0.18	0.31
5	E	3112	2981	13.95	125.90	0.75	0.86
5	E	3112	2981	13.95	125.91	0.75	0.86
6	E	1495	1433	0.03	4.64	0.75	0.86
6	E	1495	1433	0.03	4.64	0.75	0.86
7	E	622	596	83.94	2.28	0.75	0.86
7	E	622	596	83.94	2.28	0.75	0.86
8	E	125	119	22.03	0.53	0.75	0.86
8	E	125	119	22.03	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.187
Mg2	0.000	0.000	-1.107
Br3	0.000	0.000	1.234
H4	0.000	1.021	-3.588
H5	0.884	-0.510	-3.588
H6	-0.884	-0.510	-3.588

	C1	Mg2	Br3	H4	H5	H6
C1		2.0798	4.4208	1.0968	1.0968	1.0968
Mg2	2.0798		2.3410	2.6826	2.6826	2.6826
Br3	4.4208	2.3410		4.9286	4.9286	4.9286
H4	1.0968	2.6826	4.9286		1.7682	1.7682
H5	1.0968	2.6826	4.9286	1.7682		1.7682
H6	1.0968	2.6826	4.9286	1.7682	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.441
Mg2	C1	H5	111.441	Mg2	C1	H6	111.441
H4	C1	H5	107.432	H4	C1	H6	107.432
H5	C1	H6	107.432

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.754
2	Mg	0.559
3	Br	-0.290
4	H	0.161
5	H	0.161
6	H	0.161

	x	y	z	Total
	0.000	0.000	-2.115	2.115
CHELPG
AIM
ESP

<r²>	193.664
(<r²>)^1/2	13.916

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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