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	hartrees
Energy at 0K	-2811.925051
Energy at 298.15K
HF Energy	-2811.925051
Nuclear repulsion energy	166.308072

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	613	583	79.94	5.15	0.75	0.86
2	?_a	613	583	79.94	5.15	0.75	0.86
3	?_a	612	582	81.05	12.78	0.15	0.27
4	A₁	3052	2905	27.10	147.21	0.00	0.00
5	A₁	1175	1119	0.04	115.03	0.14	0.24
5	A₁	301	287	16.10	22.22	0.17	0.29
6	E	3145	2993	10.39	124.36	0.75	0.86
6	E	3145	2993	10.39	124.36	0.75	0.86
7	E	1462	1392	0.41	1.20	0.75	0.86
7	E	1462	1392	0.41	1.20	0.75	0.86
8	E	158	150	26.62	0.94	0.75	0.86
8	E	158	150	26.62	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.184
Mg2	0.000	0.000	-1.111
Br3	0.000	0.000	1.234
H4	0.000	1.020	-3.583
H5	0.883	-0.510	-3.583
H6	-0.883	-0.510	-3.583

	C1	Mg2	Br3	H4	H5	H6
C1		2.0732	4.4183	1.0951	1.0951	1.0951
Mg2	2.0732		2.3451	2.6743	2.6743	2.6743
Br3	4.4183	2.3451		4.9241	4.9241	4.9241
H4	1.0951	2.6743	4.9241		1.7664	1.7664
H5	1.0951	2.6743	4.9241	1.7664		1.7664
H6	1.0951	2.6743	4.9241	1.7664	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.369
Mg2	C1	H5	111.369	Mg2	C1	H6	111.369
H4	C1	H5	107.509	H4	C1	H6	107.509
H5	C1	H6	107.509

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.882
2	Mg	0.777
3	Br	-0.412
4	H	0.172
5	H	0.172
6	H	0.172

	x	y	z	Total
	0.000	0.000	-2.194	2.194
CHELPG
AIM
ESP

<r²>	194.180
(<r²>)^1/2	13.935

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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