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	hartrees
Energy at 0K	-2814.195705
Energy at 298.15K
HF Energy	-2814.195705
Nuclear repulsion energy	163.644300

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	2939	2939	28.86	220.00	0.00	0.00
2	A₁	1091	1091	7.31	125.33	0.21	0.35
3	A₁	573	573	73.77	14.56	0.22	0.36
4	A₁	282	282	15.12	35.17	0.14	0.25
5	E	3018	3018	14.34	125.81	0.75	0.86
5	E	3018	3018	14.34	125.76	0.75	0.86
6	E	1381	1381	0.05	0.19	0.75	0.86
6	E	1381	1381	0.05	0.19	0.75	0.86
7	E	552	552	58.56	7.30	0.75	0.86
7	E	552	552	58.56	7.29	0.75	0.86
8	E	96	96	21.79	2.10	0.75	0.86
8	E	95	95	21.80	2.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.232
Mg2	0.000	0.000	-1.134
Br3	0.000	0.000	1.254
H4	0.000	1.032	-3.634
H5	0.894	-0.516	-3.634
H6	-0.894	-0.516	-3.634

	C1	Mg2	Br3	H4	H5	H6
C1		2.0984	4.4866	1.1075	1.1075	1.1075
Mg2	2.0984		2.3882	2.7048	2.7048	2.7048
Br3	4.4866	2.3882		4.9961	4.9961	4.9961
H4	1.1075	2.7048	4.9961		1.7875	1.7875
H5	1.1075	2.7048	4.9961	1.7875		1.7875
H6	1.1075	2.7048	4.9961	1.7875	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.272
Mg2	C1	H5	111.272	Mg2	C1	H6	111.272
H4	C1	H5	107.612	H4	C1	H6	107.612
H5	C1	H6	107.612

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

using model chemistry: BLYP/daug-cc-pVDZ

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	1.778
2	Mg	-0.857
3	Br	0.141
4	H	-0.354
5	H	-0.354
6	H	-0.354

	x	y	z	Total
	0.000	0.000	-2.292	2.292
CHELPG
AIM
ESP

<r²>	199.864
(<r²>)^1/2	14.137

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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