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	hartrees
Energy at 0K	-2813.622434
Energy at 298.15K
HF Energy	-2813.622434
Nuclear repulsion energy	164.883947

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	2963	2936	17.89	154.13	0.00	0.00
2	A₁	1122	1112	1.88	81.30	0.09	0.17
3	A₁	591	585	73.80	12.89	0.09	0.16
4	A₁	291	288	15.10	24.75	0.19	0.33
5	E	3046	3018	10.64	131.48	0.75	0.86
5	E	3046	3018	10.64	131.48	0.75	0.86
6	E	1405	1392	0.05	1.98	0.75	0.86
6	E	1405	1392	0.05	1.98	0.75	0.86
7	E	589	583	74.94	4.01	0.75	0.86
7	E	589	583	74.94	4.01	0.75	0.86
8	E	105	104	22.58	0.59	0.75	0.86
8	E	105	104	22.58	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.210
Mg2	0.000	0.000	-1.123
Br3	0.000	0.000	1.245
H4	0.000	1.026	-3.611
H5	0.889	-0.513	-3.611
H6	-0.889	-0.513	-3.611

	C1	Mg2	Br3	H4	H5	H6
C1		2.0875	4.4550	1.1017	1.1017	1.1017
Mg2	2.0875		2.3676	2.6912	2.6912	2.6912
Br3	4.4550	2.3676		4.9627	4.9627	4.9627
H4	1.1017	2.6912	4.9627		1.7778	1.7778
H5	1.1017	2.6912	4.9627	1.7778		1.7778
H6	1.1017	2.6912	4.9627	1.7778	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.307
Mg2	C1	H5	111.307	Mg2	C1	H6	111.307
H4	C1	H5	107.574	H4	C1	H6	107.574
H5	C1	H6	107.574

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

using model chemistry: PBEPBE/6-311G**

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	-0.687
2	Mg	0.623
3	Br	-0.364
4	H	0.143
5	H	0.143
6	H	0.143

	x	y	z	Total
	0.000	0.000	-2.323	2.323
CHELPG
AIM
ESP

<r²>	196.885
(<r²>)^1/2	14.032

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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