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	hartrees
Energy at 0K	-2815.571524
Energy at 298.15K
HF Energy	-2815.571524
Nuclear repulsion energy	164.555778

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	2960	2960	27.59	181.25	0.00	0.00
2	A₁	1130	1130	3.56	111.54	0.18	0.30
3	A₁	585	585	75.85	16.08	0.13	0.23
4	A₁	282	282	16.00	27.64	0.15	0.27
5	E	3038	3038	15.12	123.19	0.75	0.86
5	E	3038	3038	15.12	123.22	0.75	0.86
6	E	1424	1424	0.12	0.29	0.75	0.86
6	E	1424	1424	0.12	0.29	0.75	0.86
7	E	574	574	67.45	7.07	0.75	0.86
7	E	574	574	67.43	7.14	0.75	0.86
8	E	95	95	24.43	1.51	0.75	0.86
8	E	95	95	24.44	1.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.217
Mg2	0.000	0.000	-1.127
Br3	0.000	0.000	1.248
H4	0.000	1.021	-3.617
H5	0.884	-0.510	-3.617
H6	-0.884	-0.510	-3.617

	C1	Mg2	Br3	H4	H5	H6
C1		2.0902	4.4649	1.0962	1.0962	1.0962
Mg2	2.0902		2.3747	2.6909	2.6909	2.6909
Br3	4.4649	2.3747		4.9704	4.9704	4.9704
H4	1.0962	2.6909	4.9704		1.7682	1.7682
H5	1.0962	2.6909	4.9704	1.7682		1.7682
H6	1.0962	2.6909	4.9704	1.7682	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.373
Mg2	C1	H5	111.373	Mg2	C1	H6	111.373
H4	C1	H5	107.504	H4	C1	H6	107.504
H5	C1	H6	107.504

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

using model chemistry: B97D3/cc-pVQZ

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	-0.425
2	Mg	0.629
3	Br	-0.419
4	H	0.072
5	H	0.072
6	H	0.072

	x	y	z	Total
	0.000	0.000	-2.223	2.223
CHELPG
AIM
ESP

<r²>	197.765
(<r²>)^1/2	14.063

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

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