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	hartrees
Energy at 0K	-2811.701500
Energy at 298.15K
HF Energy	-2811.701500
Nuclear repulsion energy	166.501516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	2912	16.68
2	A₁	1203	1151	1.57
3	A₁	611	585	68.93
4	A₁	305	292	13.61
5	E	3129	2993	12.21
5	E	3129	2993	12.21
6	E	1489	1425	0.00
6	E	1489	1425	0.00
7	E	617	590	88.24
7	E	617	590	88.24
8	E	126	120	24.08
8	E	126	120	24.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.183
Mg2	0.000	0.000	-1.107
Br3	0.000	0.000	1.232
H4	0.000	1.020	-3.587
H5	0.884	-0.510	-3.587
H6	-0.884	-0.510	-3.587

	C1	Mg2	Br3	H4	H5	H6
C1		2.0765	4.4155	1.0972	1.0972	1.0972
Mg2	2.0765		2.3390	2.6818	2.6818	2.6818
Br3	4.4155	2.3390		4.9259	4.9259	4.9259
H4	1.0972	2.6818	4.9259		1.7671	1.7671
H5	1.0972	2.6818	4.9259	1.7671		1.7671
H6	1.0972	2.6818	4.9259	1.7671	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.584
Mg2	C1	H5	111.584	Mg2	C1	H6	111.584
H4	C1	H5	107.278	H4	C1	H6	107.278
H5	C1	H6	107.278

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

using model chemistry: B3PW91/6-31G*

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	-0.828
2	Mg	0.575
3	Br	-0.294
4	H	0.182
5	H	0.182
6	H	0.182

	x	y	z	Total
	0.000	0.000	-2.131	2.131
CHELPG
AIM
ESP

<r²>	193.274
(<r²>)^1/2	13.902

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

using model chemistry: B3PW91/6-31G*

States and conformations

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