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	hartrees
Energy at 0K	-2800.162587
Energy at 298.15K
HF Energy	-2800.162587
Nuclear repulsion energy	167.363235

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	2961	2824	9.36	98.22	0.00	0.00
2	A₁	1192	1137	0.35	52.66	0.03	0.06
3	A₁	618	590	54.55	9.60	0.03	0.05
4	A₁	313	299	9.71	21.66	0.16	0.28
5	E	3049	2907	8.32	109.40	0.75	0.86
5	E	3049	2907	8.32	109.40	0.75	0.86
6	E	1488	1419	0.01	4.97	0.75	0.86
6	E	1488	1419	0.01	4.97	0.75	0.86
7	E	649	619	96.37	2.60	0.75	0.86
7	E	649	619	96.37	2.61	0.75	0.86
8	E	120	115	16.54	0.32	0.75	0.86
8	E	120	115	16.54	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.177
Mg2	0.000	0.000	-1.092
Br3	0.000	0.000	1.225
H4	0.000	1.035	-3.568
H5	0.896	-0.517	-3.568
H6	-0.896	-0.517	-3.568

	C1	Mg2	Br3	H4	H5	H6
C1		2.0846	4.4019	1.1062	1.1062	1.1062
Mg2	2.0846		2.3173	2.6830	2.6830	2.6830
Br3	4.4019	2.3173		4.9031	4.9031	4.9031
H4	1.1062	2.6830	4.9031		1.7925	1.7925
H5	1.1062	2.6830	4.9031	1.7925		1.7925
H6	1.1062	2.6830	4.9031	1.7925	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.686
Mg2	C1	H5	110.686	Mg2	C1	H6	110.686
H4	C1	H5	108.230	H4	C1	H6	108.230
H5	C1	H6	108.230

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

using model chemistry: PBEPBE/3-21G*

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	-0.982
2	Mg	0.637
3	Br	-0.304
4	H	0.216
5	H	0.216
6	H	0.216

	x	y	z	Total
	0.000	0.000	-1.840	1.840
CHELPG
AIM
ESP

<r²>	191.470
(<r²>)^1/2	13.837

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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