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	hartrees
Energy at 0K	-2814.292191
Energy at 298.15K
HF Energy	-2814.292191
Nuclear repulsion energy	164.571663

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	2948	2938	26.40	208.93	0.00	0.00
2	A₁	1121	1117	4.91	127.70	0.21	0.35
3	A₁	578	576	72.77	15.34	0.20	0.33
4	A₁	284	283	15.53	33.90	0.15	0.26
5	E	3016	3005	12.51	119.91	0.75	0.86
5	E	3016	3005	12.51	119.85	0.75	0.86
6	E	1419	1414	0.02	0.16	0.75	0.86
6	E	1419	1414	0.02	0.16	0.75	0.86
7	E	582	580	58.27	7.59	0.75	0.86
7	E	582	580	58.27	7.63	0.75	0.86
8	E	96	96	22.29	2.06	0.75	0.86
8	E	96	96	22.28	2.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.218
Mg2	0.000	0.000	-1.127
Br3	0.000	0.000	1.247
H4	0.000	1.025	-3.612
H5	0.887	-0.512	-3.612
H6	-0.887	-0.512	-3.612

	C1	Mg2	Br3	H4	H5	H6
C1		2.0910	4.4652	1.0977	1.0977	1.0977
Mg2	2.0910		2.3741	2.6878	2.6878	2.6878
Br3	4.4652	2.3741		4.9659	4.9659	4.9659
H4	1.0977	2.6878	4.9659		1.7748	1.7748
H5	1.0977	2.6878	4.9659	1.7748		1.7748
H6	1.0977	2.6878	4.9659	1.7748	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.025
Mg2	C1	H5	111.025	Mg2	C1	H6	111.025
H4	C1	H5	107.874	H4	C1	H6	107.874
H5	C1	H6	107.874

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.632
2	Mg	0.520
3	Br	-0.417
4	H	0.176
5	H	0.176
6	H	0.176

	x	y	z	Total
	0.000	0.000	-2.233	2.233
CHELPG
AIM
ESP

<r²>	197.902
(<r²>)^1/2	14.068

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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