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	hartrees
Energy at 0K	-2814.246381
Energy at 298.15K
HF Energy	-2814.246381
Nuclear repulsion energy	164.732092

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	3013	2924	25.35	191.11	0.00	0.00
2	A₁	1130	1096	2.30	112.33	0.20	0.34
3	A₁	591	573	80.08	13.39	0.17	0.30
4	A₁	291	282	15.25	27.85	0.16	0.27
5	E	3095	3004	12.70	115.09	0.75	0.86
5	E	3095	3004	12.70	115.05	0.75	0.86
6	E	1415	1373	0.02	0.16	0.75	0.86
6	E	1415	1373	0.02	0.16	0.75	0.86
7	E	567	550	64.91	7.04	0.75	0.86
7	E	567	550	64.92	7.06	0.75	0.86
8	E	101	98	24.56	1.49	0.75	0.86
8	E	101	98	24.56	1.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.211
Mg2	0.000	0.000	-1.126
Br3	0.000	0.000	1.246
H4	0.000	1.026	-3.611
H5	0.888	-0.513	-3.611
H6	-0.888	-0.513	-3.611

	C1	Mg2	Br3	H4	H5	H6
C1		2.0845	4.4565	1.1012	1.1012	1.1012
Mg2	2.0845		2.3721	2.6886	2.6886	2.6886
Br3	4.4565	2.3721		4.9644	4.9644	4.9644
H4	1.1012	2.6886	4.9644		1.7766	1.7766
H5	1.1012	2.6886	4.9644	1.7766		1.7766
H6	1.1012	2.6886	4.9644	1.7766	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.340
Mg2	C1	H5	111.340	Mg2	C1	H6	111.340
H4	C1	H5	107.539	H4	C1	H6	107.539
H5	C1	H6	107.539

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.663
2	Mg	0.571
3	Br	-0.276
4	H	-0.319
5	H	-0.319
6	H	-0.319

	x	y	z	Total
	0.000	0.000	-2.258	2.258
CHELPG
AIM
ESP

<r²>	197.421
(<r²>)^1/2	14.051

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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