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	hartrees
Energy at 0K	-2811.717308
Energy at 298.15K
HF Energy	-2811.717308
Nuclear repulsion energy	164.736370

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	3139	2852	47.85	150.17	0.02	0.04
2	A₁	1286	1169	0.24	73.50	0.33	0.50
3	A₁	608	552	75.31	18.95	0.21	0.35
4	A₁	298	270	19.59	16.22	0.29	0.45
5	E	3207	2914	26.93	144.14	0.75	0.86
5	E	3207	2914	26.93	144.14	0.75	0.86
6	E	1563	1420	1.23	11.33	0.75	0.86
6	E	1563	1420	1.23	11.33	0.75	0.86
7	E	638	579	86.76	0.84	0.75	0.86
7	E	638	579	86.76	0.84	0.75	0.86
8	E	109	99	43.13	0.39	0.75	0.86
8	E	109	99	43.13	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.215
Mg2	0.000	0.000	-1.126
Br3	0.000	0.000	1.247
H4	0.000	1.010	-3.615
H5	0.875	-0.505	-3.615
H6	-0.875	-0.505	-3.615

	C1	Mg2	Br3	H4	H5	H6
C1		2.0890	4.4624	1.0868	1.0868	1.0868
Mg2	2.0890		2.3734	2.6865	2.6865	2.6865
Br3	4.4624	2.3734		4.9665	4.9665	4.9665
H4	1.0868	2.6865	4.9665		1.7501	1.7501
H5	1.0868	2.6865	4.9665	1.7501		1.7501
H6	1.0868	2.6865	4.9665	1.7501	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.610
Mg2	C1	H5	111.610	Mg2	C1	H6	111.610
H4	C1	H5	107.250	H4	C1	H6	107.250
H5	C1	H6	107.250

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

using model chemistry: HF/TZVP

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	-0.881
2	Mg	1.205
3	Br	-0.659
4	H	0.112
5	H	0.112
6	H	0.112

	x	y	z	Total
	0.000	0.000	-2.664	2.664
CHELPG
AIM
ESP

<r²>	198.298
(<r²>)^1/2	14.082

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

using model chemistry: HF/TZVP

States and conformations

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