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	hartrees
Energy at 0K	-2814.277834
Energy at 298.15K
HF Energy	-2814.277834
Nuclear repulsion energy	166.237782

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	3038	2902	21.36	146.50	0.00	0.00
2	A₁	1175	1123	0.17	80.78	0.16	0.28
3	A₁	606	579	89.03	13.21	0.11	0.20
4	A₁	299	286	14.79	18.54	0.15	0.26
5	E	3118	2979	12.10	112.18	0.75	0.86
5	E	3118	2979	12.13	112.61	0.75	0.86
6	E	1455	1390	0.00	1.08	0.75	0.86
6	E	1455	1390	0.00	1.07	0.75	0.86
7	E	586	560	79.29	4.37	0.75	0.86
7	E	586	560	79.23	4.36	0.75	0.86
8	E	100	96	29.30	0.91	0.75	0.86
8	E	100	96	29.28	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.182
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.235
H4	0.000	1.015	-3.585
H5	0.879	-0.508	-3.585
H6	-0.879	-0.508	-3.585

	C1	Mg2	Br3	H4	H5	H6
C1		2.0670	4.4163	1.0924	1.0924	1.0924
Mg2	2.0670		2.3493	2.6708	2.6708	2.6708
Br3	4.4163	2.3493		4.9253	4.9253	4.9253
H4	1.0924	2.6708	4.9253		1.7584	1.7584
H5	1.0924	2.6708	4.9253	1.7584		1.7584
H6	1.0924	2.6708	4.9253	1.7584	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.663
Mg2	C1	H5	111.663	Mg2	C1	H6	111.663
H4	C1	H5	107.193	H4	C1	H6	107.193
H5	C1	H6	107.193

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.690
2	Mg	0.803
3	Br	-0.464
4	H	0.117
5	H	0.117
6	H	0.117

	x	y	z	Total
	0.000	0.000	-2.129	2.129
CHELPG
AIM
ESP

<r²>	194.231
(<r²>)^1/2	13.937

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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