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	hartrees
Energy at 0K	-2812.020665
Energy at 298.15K
HF Energy	-2811.681038
Nuclear repulsion energy	165.534898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3042	2906	25.21
2	A₁	1201	1147	1.26
3	A₁	612	585	80.22
4	A₁	307	293	14.64
5	E	3125	2985	17.19
5	E	3125	2985	17.19
6	E	1472	1406	0.01
6	E	1472	1406	0.01
7	E	596	569	82.18
7	E	596	569	82.18
8	E	109	105	30.47
8	E	109	105	30.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.240
H4	0.000	1.021	-3.605
H5	0.884	-0.510	-3.605
H6	-0.884	-0.510	-3.605

	C1	Mg2	Br3	H4	H5	H6
C1		2.0868	4.4417	1.0972	1.0972	1.0972
Mg2	2.0868		2.3550	2.6908	2.6908	2.6908
Br3	4.4417	2.3550		4.9511	4.9511	4.9511
H4	1.0972	2.6908	4.9511		1.7676	1.7676
H5	1.0972	2.6908	4.9511	1.7676		1.7676
H6	1.0972	2.6908	4.9511	1.7676	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.551
Mg2	C1	H5	111.551	Mg2	C1	H6	111.551
H4	C1	H5	107.314	H4	C1	H6	107.314
H5	C1	H6	107.314

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

using model chemistry: CCD/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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All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

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

States and conformations

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