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	hartrees
Energy at 0K	-2800.433136
Energy at 298.15K
HF Energy	-2800.433136
Nuclear repulsion energy	163.454905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	2913	14.66
2	A₁	1251	1202	0.59
3	A₁	625	601	44.96
4	A₁	295	284	10.52
5	E	3114	2993	10.62
5	E	3114	2993	10.62
6	E	1531	1472	0.57
6	E	1531	1472	0.57
7	E	671	645	112.18
7	E	671	645	112.18
8	E	95	92	23.94
8	E	95	92	23.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.228
Mg2	0.000	0.000	-1.144
Br3	0.000	0.000	1.256
H4	0.000	1.025	-3.624
H5	0.887	-0.512	-3.624
H6	-0.887	-0.512	-3.624

	C1	Mg2	Br3	H4	H5	H6
C1		2.0831	4.4839	1.0988	1.0988	1.0988
Mg2	2.0831		2.4008	2.6832	2.6832	2.6832
Br3	4.4839	2.4008		4.9871	4.9871	4.9871
H4	1.0988	2.6832	4.9871		1.7747	1.7747
H5	1.0988	2.6832	4.9871	1.7747		1.7747
H6	1.0988	2.6832	4.9871	1.7747	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.169
Mg2	C1	H5	111.169	Mg2	C1	H6	111.169
H4	C1	H5	107.721	H4	C1	H6	107.721
H5	C1	H6	107.721

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

using model chemistry: B3PW91/3-21G

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	-1.034
2	Mg	0.780
3	Br	-0.419
4	H	0.225
5	H	0.225
6	H	0.225

	x	y	z	Total
	0.000	0.000	-2.720	2.720
CHELPG
AIM
ESP

<r²>	199.345
(<r²>)^1/2	14.119

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

using model chemistry: B3PW91/3-21G

States and conformations

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