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	hartrees
Energy at 0K	-2813.659808
Energy at 298.15K
HF Energy	-2813.659808
Nuclear repulsion energy	165.338417

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	2963	2963	16.71	167.71	0.00	0.00
2	A₁	1106	1106	1.80	93.86	0.15	0.25
3	A₁	590	590	73.74	13.43	0.11	0.19
4	A₁	290	290	14.15	27.54	0.17	0.28
5	E	3046	3046	9.23	114.29	0.75	0.86
5	E	3046	3046	9.23	114.29	0.75	0.86
6	E	1399	1399	0.01	0.98	0.75	0.86
6	E	1399	1399	0.01	0.98	0.75	0.86
7	E	573	573	67.01	3.78	0.75	0.86
7	E	573	573	67.01	3.78	0.75	0.86
8	E	98	98	21.71	1.21	0.75	0.86
8	E	98	98	21.71	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.201
Mg2	0.000	0.000	-1.120
Br3	0.000	0.000	1.241
H4	0.000	1.025	-3.599
H5	0.888	-0.513	-3.599
H6	-0.888	-0.513	-3.599

	C1	Mg2	Br3	H4	H5	H6
C1		2.0806	4.4420	1.0997	1.0997	1.0997
Mg2	2.0806		2.3614	2.6825	2.6825	2.6825
Br3	4.4420	2.3614		4.9476	4.9476	4.9476
H4	1.0997	2.6825	4.9476		1.7755	1.7755
H5	1.0997	2.6825	4.9476	1.7755		1.7755
H6	1.0997	2.6825	4.9476	1.7755	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.232
Mg2	C1	H5	111.232	Mg2	C1	H6	111.232
H4	C1	H5	107.655	H4	C1	H6	107.655
H5	C1	H6	107.655

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.624
2	Mg	0.705
3	Br	-0.438
4	H	0.119
5	H	0.119
6	H	0.119

	x	y	z	Total
	0.000	0.000	-2.166	2.166
CHELPG
AIM
ESP

<r²>	195.915
(<r²>)^1/2	13.997

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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