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	hartrees
Energy at 0K	-2811.792358
Energy at 298.15K
HF Energy	-2811.792358
Nuclear repulsion energy	165.640214

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	3124	2838	39.26	147.01	0.01	0.01
2	A₁	1264	1149	0.00	82.38	0.21	0.34
3	A₁	616	560	86.86	15.65	0.16	0.28
4	A₁	304	276	17.04	16.60	0.16	0.27
5	E	3191	2898	25.90	122.38	0.75	0.86
5	E	3191	2898	25.90	122.38	0.75	0.86
6	E	1562	1419	0.05	0.47	0.75	0.86
6	E	1562	1419	0.05	0.47	0.75	0.86
7	E	606	550	81.07	7.08	0.75	0.86
7	E	606	550	81.07	7.08	0.75	0.86
8	E	106	96	34.92	0.88	0.75	0.86
8	E	106	96	34.92	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.201
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.240
H4	0.000	1.011	-3.598
H5	0.875	-0.505	-3.598
H6	-0.875	-0.505	-3.598

	C1	Mg2	Br3	H4	H5	H6
C1		2.0847	4.4413	1.0859	1.0859	1.0859
Mg2	2.0847		2.3566	2.6794	2.6794	2.6794
Br3	4.4413	2.3566		4.9425	4.9425	4.9425
H4	1.0859	2.6794	4.9425		1.7508	1.7508
H5	1.0859	2.6794	4.9425	1.7508		1.7508
H6	1.0859	2.6794	4.9425	1.7508	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.431
Mg2	C1	H5	111.431	Mg2	C1	H6	111.431
H4	C1	H5	107.443	H4	C1	H6	107.443
H5	C1	H6	107.443

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

using model chemistry: HF/cc-pVQZ

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	-0.430
2	Mg	0.778
3	Br	-0.498
4	H	0.050
5	H	0.050
6	H	0.050

	x	y	z	Total
	0.000	0.000	-2.166	2.166
CHELPG
AIM
ESP

<r²>	196.154
(<r²>)^1/2	14.006

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

using model chemistry: HF/cc-pVQZ

States and conformations

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