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	hartrees
Energy at 0K	-2809.201186
Energy at 298.15K
HF Energy	-2809.201186
Nuclear repulsion energy	165.739372

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	3147	2845	48.49	124.36	0.01	0.02
2	A₁	1285	1162	0.17	98.83	0.17	0.28
3	A₁	621	562	86.26	15.42	0.19	0.32
4	A₁	306	276	18.08	16.23	0.18	0.30
5	E	3221	2913	25.62	140.97	0.75	0.86
5	E	3221	2913	25.62	140.97	0.75	0.86
6	E	1572	1422	0.08	2.17	0.75	0.86
6	E	1572	1422	0.08	2.17	0.75	0.86
7	E	633	573	85.80	5.48	0.75	0.86
7	E	633	573	85.80	5.48	0.75	0.86
8	E	162	146	34.88	0.68	0.75	0.86
8	E	162	146	34.88	0.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.113
Br3	0.000	0.000	1.239
H4	0.000	1.013	-3.600
H5	0.877	-0.507	-3.600
H6	-0.877	-0.507	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0887	4.4410	1.0885	1.0885	1.0885
Mg2	2.0887		2.3522	2.6852	2.6852	2.6852
Br3	4.4410	2.3522		4.9440	4.9440	4.9440
H4	1.0885	2.6852	4.9440		1.7547	1.7547
H5	1.0885	2.6852	4.9440	1.7547		1.7547
H6	1.0885	2.6852	4.9440	1.7547	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.452
Mg2	C1	H5	111.452	Mg2	C1	H6	111.452
H4	C1	H5	107.420	H4	C1	H6	107.420
H5	C1	H6	107.420

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

using model chemistry: HF/6-31+G**

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	-0.735
2	Mg	0.829
3	Br	-0.489
4	H	0.132
5	H	0.132
6	H	0.132

	x	y	z	Total
	0.000	0.000	-2.186	2.186
CHELPG
AIM
ESP

<r²>	196.225
(<r²>)^1/2	14.008

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

using model chemistry: HF/6-31+G**

States and conformations

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