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	hartrees
Energy at 0K	-2814.275383
Energy at 298.15K
HF Energy	-2814.275383
Nuclear repulsion energy	164.718429

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	3024	2920	28.71	166.64	0.00	0.00
2	A₁	1186	1145	0.17	83.87	0.31	0.47
3	A₁	589	568	68.35	17.72	0.21	0.34
4	A₁	286	276	17.45	23.85	0.28	0.44
5	E	3098	2991	13.89	130.06	0.75	0.86
5	E	3098	2991	13.89	130.06	0.75	0.86
6	E	1459	1408	1.99	10.43	0.75	0.86
6	E	1459	1408	1.99	10.43	0.75	0.86
7	E	621	599	74.70	0.38	0.75	0.86
7	E	621	599	74.70	0.38	0.75	0.86
8	E	101	97	31.53	0.56	0.75	0.86
8	E	101	97	31.53	0.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.211
Mg2	0.000	0.000	-1.128
Br3	0.000	0.000	1.247
H4	0.000	1.018	-3.610
H5	0.881	-0.509	-3.610
H6	-0.881	-0.509	-3.610

	C1	Mg2	Br3	H4	H5	H6
C1		2.0832	4.4582	1.0928	1.0928	1.0928
Mg2	2.0832		2.3749	2.6819	2.6819	2.6819
Br3	4.4582	2.3749		4.9618	4.9618	4.9618
H4	1.0928	2.6819	4.9618		1.7626	1.7626
H5	1.0928	2.6819	4.9618	1.7626		1.7626
H6	1.0928	2.6819	4.9618	1.7626	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.367
Mg2	C1	H5	111.367	Mg2	C1	H6	111.367
H4	C1	H5	107.511	H4	C1	H6	107.511
H5	C1	H6	107.511

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

using model chemistry: B3LYP/TZVP

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	-0.913
2	Mg	1.081
3	Br	-0.597
4	H	0.143
5	H	0.143
6	H	0.143

	x	y	z	Total
	0.000	0.000	-2.673	2.673
CHELPG
AIM
ESP

<r²>	197.644
(<r²>)^1/2	14.059

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

using model chemistry: B3LYP/TZVP

States and conformations

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