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	hartrees
Energy at 0K	-2811.821071
Energy at 298.15K
HF Energy	-2811.821071
Nuclear repulsion energy	166.581578

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	3012	2907	20.74	109.95	0.00	0.00
2	A₁	1178	1137	6.88	56.55	0.10	0.17
3	A₁	604	583	71.54	9.66	0.08	0.14
4	A₁	305	294	11.28	21.01	0.14	0.25
5	E	3089	2981	16.78	125.15	0.75	0.86
5	E	3089	2981	16.78	125.13	0.75	0.86
6	E	1467	1416	0.86	2.88	0.75	0.86
6	E	1467	1416	0.86	2.88	0.75	0.86
7	E	576	556	86.35	2.87	0.75	0.86
7	E	576	556	86.35	2.87	0.75	0.86
8	E	116	112	22.54	0.81	0.75	0.86
8	E	116	112	22.54	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.183
Mg2	0.000	0.000	-1.104
Br3	0.000	0.000	1.232
H4	0.000	1.019	-3.592
H5	0.882	-0.509	-3.592
H6	-0.882	-0.509	-3.592

	C1	Mg2	Br3	H4	H5	H6
C1		2.0796	4.4153	1.0973	1.0973	1.0973
Mg2	2.0796		2.3357	2.6883	2.6883	2.6883
Br3	4.4153	2.3357		4.9299	4.9299	4.9299
H4	1.0973	2.6883	4.9299		1.7642	1.7642
H5	1.0973	2.6883	4.9299	1.7642		1.7642
H6	1.0973	2.6883	4.9299	1.7642	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.840
Mg2	C1	H5	111.840	Mg2	C1	H6	111.840
H4	C1	H5	107.002	H4	C1	H6	107.002
H5	C1	H6	107.002

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.670
2	Mg	0.411
3	Br	-0.175
4	H	0.144
5	H	0.144
6	H	0.144

	x	y	z	Total
	0.000	0.000	-2.051	2.051
CHELPG
AIM
ESP

<r²>	193.319
(<r²>)^1/2	13.904

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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