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	hartrees
Energy at 0K	-2814.529821
Energy at 298.15K
HF Energy	-2814.529821
Nuclear repulsion energy	166.069590

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	3042	2921	20.95	138.83	0.00	0.00
2	A₁	1167	1120	0.29	77.42	0.11	0.19
3	A₁	611	587	83.31	13.57	0.10	0.19
4	A₁	301	289	16.33	19.93	0.20	0.33
5	E	3127	3002	12.60	130.62	0.75	0.86
5	E	3127	3002	12.60	130.62	0.75	0.86
6	E	1452	1394	0.07	2.25	0.75	0.86
6	E	1452	1394	0.07	2.25	0.75	0.86
7	E	596	573	79.18	3.96	0.75	0.86
7	E	596	573	79.18	3.97	0.75	0.86
8	E	109	105	27.43	0.51	0.75	0.86
8	E	109	105	27.43	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.188
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.236
H4	0.000	1.016	-3.587
H5	0.880	-0.508	-3.587
H6	-0.880	-0.508	-3.587

	C1	Mg2	Br3	H4	H5	H6
C1		2.0730	4.4237	1.0922	1.0922	1.0922
Mg2	2.0730		2.3507	2.6733	2.6733	2.6733
Br3	4.4237	2.3507		4.9292	4.9292	4.9292
H4	1.0922	2.6733	4.9292		1.7606	1.7606
H5	1.0922	2.6733	4.9292	1.7606		1.7606
H6	1.0922	2.6733	4.9292	1.7606	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.456
Mg2	C1	H5	111.456	Mg2	C1	H6	111.456
H4	C1	H5	107.415	H4	C1	H6	107.415
H5	C1	H6	107.415

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

using model chemistry: B1B95/6-311G**

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	-0.701
2	Mg	0.671
3	Br	-0.387
4	H	0.139
5	H	0.139
6	H	0.139

	x	y	z	Total
	0.000	0.000	-2.271	2.271
CHELPG
AIM
ESP

<r²>	194.468
(<r²>)^1/2	13.945

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

using model chemistry: B1B95/6-311G**

States and conformations

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