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	hartrees
Energy at 0K	-2814.185166
Energy at 298.15K
HF Energy	-2814.185166
Nuclear repulsion energy	164.164899

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	2944	20.84	145.71	0.00	0.00
2	A₁	1104	1106	10.42	58.50	0.09	0.16
3	A₁	583	584	62.24	13.06	0.08	0.15
4	A₁	287	288	13.52	25.88	0.19	0.32
5	E	3020	3025	11.25	139.75	0.75	0.86
5	E	3020	3025	11.25	139.76	0.75	0.86
6	E	1388	1390	0.09	3.88	0.75	0.86
6	E	1388	1390	0.09	3.88	0.75	0.86
7	E	577	578	71.99	3.87	0.75	0.86
7	E	577	578	71.99	3.87	0.75	0.86
8	E	98	99	18.80	0.77	0.75	0.86
8	E	98	99	18.80	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.221
Mg2	0.000	0.000	-1.129
Br3	0.000	0.000	1.250
H4	0.000	1.036	-3.622
H5	0.897	-0.518	-3.622
H6	-0.897	-0.518	-3.622

	C1	Mg2	Br3	H4	H5	H6
C1		2.0913	4.4705	1.1108	1.1108	1.1108
Mg2	2.0913		2.3792	2.6991	2.6991	2.6991
Br3	4.4705	2.3792		4.9805	4.9805	4.9805
H4	1.1108	2.6991	4.9805		1.7942	1.7942
H5	1.1108	2.6991	4.9805	1.7942		1.7942
H6	1.1108	2.6991	4.9805	1.7942	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.166
Mg2	C1	H5	111.166	Mg2	C1	H6	111.166
H4	C1	H5	107.725	H4	C1	H6	107.725
H5	C1	H6	107.725

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

using model chemistry: BLYP/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	-0.239
2	Mg	0.450
3	Br	-0.286
4	H	0.025
5	H	0.025
6	H	0.025

	x	y	z	Total
	0.000	0.000	-2.137	2.137
CHELPG
AIM
ESP

<r²>	198.002
(<r²>)^1/2	14.071

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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