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	hartrees
Energy at 0K	-2814.336185
Energy at 298.15K
HF Energy	-2814.336185
Nuclear repulsion energy	166.380136

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	3033	3033	22.71	164.39	0.00	0.00
2	A₁	1174	1174	0.07	80.56	0.20	0.33
3	A₁	606	606	89.18	12.23	0.13	0.24
4	A₁	300	300	14.89	18.87	0.14	0.25
5	E	3113	3113	13.16	109.80	0.75	0.86
5	E	3113	3113	13.16	110.27	0.75	0.86
6	E	1456	1456	0.01	0.30	0.75	0.86
6	E	1456	1456	0.01	0.30	0.75	0.86
7	E	583	583	77.97	6.18	0.75	0.86
7	E	583	583	77.94	6.21	0.75	0.86
8	E	100	100	29.40	0.97	0.75	0.86
8	E	100	100	29.39	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.179
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.234
H4	0.000	1.015	-3.582
H5	0.879	-0.507	-3.582
H6	-0.879	-0.507	-3.582

	C1	Mg2	Br3	H4	H5	H6
C1		2.0653	4.4125	1.0918	1.0918	1.0918
Mg2	2.0653		2.3472	2.6686	2.6686	2.6686
Br3	4.4125	2.3472		4.9211	4.9211	4.9211
H4	1.0918	2.6686	4.9211		1.7575	1.7575
H5	1.0918	2.6686	4.9211	1.7575		1.7575
H6	1.0918	2.6686	4.9211	1.7575	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.655
Mg2	C1	H5	111.655	Mg2	C1	H6	111.655
H4	C1	H5	107.202	H4	C1	H6	107.202
H5	C1	H6	107.202

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

using model chemistry: wB97X-D/cc-pVQZ

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	-0.113
2	Mg	0.571
3	Br	-0.383
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>	193.890
(<r²>)^1/2	13.924

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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