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	hartrees
Energy at 0K	-2799.875596
Energy at 298.15K
HF Energy	-2799.875596
Nuclear repulsion energy	162.951234

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	2966	2939	10.73	110.63	0.01	0.01
2	A₁	1201	1190	0.11	55.06	0.02	0.03
3	A₁	611	606	38.32	15.12	0.03	0.06
4	A₁	290	288	9.26	24.07	0.19	0.32
5	E	3053	3025	8.39	122.27	0.75	0.86
5	E	3053	3025	8.39	122.27	0.75	0.86
6	E	1490	1477	0.24	6.50	0.75	0.86
6	E	1490	1477	0.24	6.50	0.75	0.86
7	E	659	653	105.07	4.02	0.75	0.86
7	E	659	653	105.07	4.02	0.75	0.86
8	E	90	90	17.60	0.01	0.75	0.86
8	E	90	90	17.60	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.240
Mg2	0.000	0.000	-1.146
Br3	0.000	0.000	1.260
H4	0.000	1.033	-3.634
H5	0.895	-0.517	-3.634
H6	-0.895	-0.517	-3.634

	C1	Mg2	Br3	H4	H5	H6
C1		2.0931	4.4994	1.1057	1.1057	1.1057
Mg2	2.0931		2.4063	2.6931	2.6931	2.6931
Br3	4.4994	2.4063		5.0012	5.0012	5.0012
H4	1.1057	2.6931	5.0012		1.7895	1.7895
H5	1.1057	2.6931	5.0012	1.7895		1.7895
H6	1.1057	2.6931	5.0012	1.7895	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.873
Mg2	C1	H5	110.873	Mg2	C1	H6	110.873
H4	C1	H5	108.034	H4	C1	H6	108.034
H5	C1	H6	108.034

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.986
2	Mg	0.686
3	Br	-0.373
4	H	0.224
5	H	0.224
6	H	0.224

	x	y	z	Total
	0.000	0.000	-2.610	2.610
CHELPG
AIM
ESP

<r²>	200.305
(<r²>)^1/2	14.153

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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