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	hartrees
Energy at 0K	-2812.244426
Energy at 298.15K
HF Energy	-2811.732673
Nuclear repulsion energy	165.752838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	3045	21.75
2	A₁	1179	1179	0.06
3	A₁	611	611	84.27
4	A₁	302	302	14.40
5	E	3126	3126	14.13
5	E	3126	3126	14.13
6	E	1469	1469	0.09
6	E	1469	1469	0.09
7	E	580	580	76.82
7	E	580	580	76.82
8	E	102	102	30.97
8	E	102	102	30.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.116
Br3	0.000	0.000	1.239
H4	0.000	1.015	-3.598
H5	0.879	-0.508	-3.598
H6	-0.879	-0.508	-3.598

	C1	Mg2	Br3	H4	H5	H6
C1		2.0804	4.4347	1.0917	1.0917	1.0917
Mg2	2.0804		2.3543	2.6817	2.6817	2.6817
Br3	4.4347	2.3543		4.9419	4.9419	4.9419
H4	1.0917	2.6817	4.9419		1.7581	1.7581
H5	1.0917	2.6817	4.9419	1.7581		1.7581
H6	1.0917	2.6817	4.9419	1.7581	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.598
Mg2	C1	H5	111.598	Mg2	C1	H6	111.598
H4	C1	H5	107.264	H4	C1	H6	107.264
H5	C1	H6	107.264

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

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP

States and conformations

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