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	hartrees
Energy at 0K	-2813.741266
Energy at 298.15K
HF Energy	-2813.592154
Nuclear repulsion energy	165.906992

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	604	604	80.50	13.17	0.18	0.31
2	?_a	587	587	67.38	7.55	0.75	0.86
3	?_a	586	586	67.39	7.54	0.75	0.86
4	A₁	3034	3034	21.90	195.32	0.00	0.00
5	A₁	1164	1164	0.91	107.30	0.21	0.34
5	A₁	299	299	14.96	26.16	0.13	0.23
6	E	3111	3111	12.83	109.01	0.75	0.86
6	E	3111	3111	12.84	108.99	0.75	0.86
7	E	1464	1464	0.05	0.18	0.75	0.86
7	E	1463	1463	0.05	0.18	0.75	0.86
8	E	102	102	27.29	1.63	0.75	0.86
8	E	101	101	27.29	1.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.193
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.237
H4	0.000	1.016	-3.590
H5	0.880	-0.508	-3.590
H6	-0.880	-0.508	-3.590

	C1	Mg2	Br3	H4	H5	H6
C1		2.0777	4.4304	1.0910	1.0910	1.0910
Mg2	2.0777		2.3527	2.6750	2.6750	2.6750
Br3	4.4304	2.3527		4.9329	4.9329	4.9329
H4	1.0910	2.6750	4.9329		1.7604	1.7604
H5	1.0910	2.6750	4.9329	1.7604		1.7604
H6	1.0910	2.6750	4.9329	1.7604	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.320
Mg2	C1	H5	111.320	Mg2	C1	H6	111.320
H4	C1	H5	107.561	H4	C1	H6	107.561
H5	C1	H6	107.561

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

using model chemistry: B2PLYP/daug-cc-pVTZ

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	-0.905
2	Mg	-0.019
3	Br	-0.556
4	H	0.493
5	H	0.493
6	H	0.493

	x	y	z	Total
	0.000	0.000	-2.140	2.140
CHELPG
AIM
ESP

<r²>	195.250
(<r²>)^1/2	13.973

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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