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	hartrees
Energy at 0K	-2815.564698
Energy at 298.15K
HF Energy	-2815.564698
Nuclear repulsion energy	164.445739

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	2965	2965	28.91	222.20	0.00	0.00
2	A₁	1128	1128	3.46	132.02	0.22	0.36
3	A₁	582	582	76.52	17.12	0.15	0.26
4	A₁	282	282	16.17	31.33	0.12	0.22
5	E	3042	3042	15.06	126.71	0.75	0.86
5	E	3042	3042	15.06	126.26	0.75	0.86
6	E	1424	1424	0.14	0.42	0.75	0.86
6	E	1424	1424	0.14	0.31	0.73	0.85
7	E	575	575	65.39	8.31	0.75	0.86
7	E	575	575	65.40	9.06	0.75	0.86
8	E	96	96	24.51	2.03	0.75	0.86
8	E	96	96	24.51	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.220
Mg2	0.000	0.000	-1.127
Br3	0.000	0.000	1.249
H4	0.000	1.022	-3.619
H5	0.885	-0.511	-3.619
H6	-0.885	-0.511	-3.619

	C1	Mg2	Br3	H4	H5	H6
C1		2.0927	4.4687	1.0966	1.0966	1.0966
Mg2	2.0927		2.3760	2.6929	2.6929	2.6929
Br3	4.4687	2.3760		4.9736	4.9736	4.9736
H4	1.0966	2.6929	4.9736		1.7693	1.7693
H5	1.0966	2.6929	4.9736	1.7693		1.7693
H6	1.0966	2.6929	4.9736	1.7693	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.330
Mg2	C1	H5	111.330	Mg2	C1	H6	111.330
H4	C1	H5	107.550	H4	C1	H6	107.550
H5	C1	H6	107.550

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

using model chemistry: B97D3/daug-cc-pVTZ

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	-0.592
2	Mg	0.399
3	Br	-0.870
4	H	0.355
5	H	0.355
6	H	0.355

	x	y	z	Total
	0.000	0.000	-2.211	2.211
CHELPG
AIM
ESP

<r²>	198.099
(<r²>)^1/2	14.075

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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