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	hartrees
Energy at 0K	-2811.954197
Energy at 298.15K
HF Energy	-2811.954197
Nuclear repulsion energy	166.831267

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	3022	2917	15.01	109.18	0.00	0.00
2	A₁	1163	1122	5.97	51.93	0.13	0.23
3	A₁	608	586	67.77	9.98	0.09	0.17
4	A₁	305	294	11.78	22.17	0.16	0.27
5	E	3099	2991	12.21	115.91	0.75	0.86
5	E	3099	2991	12.21	115.91	0.75	0.86
6	E	1455	1404	0.46	3.17	0.75	0.86
6	E	1455	1404	0.46	3.17	0.75	0.86
7	E	584	564	81.82	1.91	0.75	0.86
7	E	584	564	81.83	1.91	0.75	0.86
8	E	116	112	20.69	0.83	0.75	0.86
8	E	116	112	20.69	0.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.177
Mg2	0.000	0.000	-1.104
Br3	0.000	0.000	1.230
H4	0.000	1.019	-3.578
H5	0.883	-0.510	-3.578
H6	-0.883	-0.510	-3.578

	C1	Mg2	Br3	H4	H5	H6
C1		2.0725	4.4068	1.0956	1.0956	1.0956
Mg2	2.0725		2.3343	2.6758	2.6758	2.6758
Br3	4.4068	2.3343		4.9152	4.9152	4.9152
H4	1.0956	2.6758	4.9152		1.7655	1.7655
H5	1.0956	2.6758	4.9152	1.7655		1.7655
H6	1.0956	2.6758	4.9152	1.7655	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.505
Mg2	C1	H5	111.506	Mg2	C1	H6	111.506
H4	C1	H5	107.363	H4	C1	H6	107.363
H5	C1	H6	107.363

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.580
2	Mg	0.305
3	Br	-0.111
4	H	0.129
5	H	0.129
6	H	0.129

	x	y	z	Total
	0.000	0.000	-2.144	2.144
CHELPG
AIM
ESP

<r²>	192.603
(<r²>)^1/2	13.878

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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