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	hartrees
Energy at 0K	-2811.162988
Energy at 298.15K
HF Energy	-2811.162988
Nuclear repulsion energy	165.819582

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	2980	2931	12.53	114.75	0.00	0.00
2	A₁	1157	1138	4.83	59.71	0.05	0.10
3	A₁	597	587	61.51	10.82	0.06	0.12
4	A₁	299	294	12.66	23.66	0.17	0.29
5	E	3066	3016	9.73	121.48	0.75	0.86
5	E	3066	3016	9.73	121.49	0.75	0.86
6	E	1447	1423	0.01	3.92	0.75	0.86
6	E	1447	1423	0.01	3.92	0.75	0.86
7	E	609	599	83.91	2.33	0.75	0.86
7	E	609	599	83.91	2.34	0.75	0.86
8	E	121	119	19.04	0.57	0.75	0.86
8	E	121	119	19.04	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.197
Mg2	0.000	0.000	-1.111
Br3	0.000	0.000	1.237
H4	0.000	1.028	-3.599
H5	0.890	-0.514	-3.599
H6	-0.890	-0.514	-3.599

	C1	Mg2	Br3	H4	H5	H6
C1		2.0858	4.4338	1.1041	1.1041	1.1041
Mg2	2.0858		2.3480	2.6920	2.6920	2.6920
Br3	4.4338	2.3480		4.9441	4.9441	4.9441
H4	1.1041	2.6920	4.9441		1.7809	1.7809
H5	1.1041	2.6920	4.9441	1.7809		1.7809
H6	1.1041	2.6920	4.9441	1.7809	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.362
Mg2	C1	H5	111.362	Mg2	C1	H6	111.362
H4	C1	H5	107.516	H4	C1	H6	107.516
H5	C1	H6	107.517

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.796
2	Mg	0.521
3	Br	-0.263
4	H	0.179
5	H	0.179
6	H	0.179

	x	y	z	Total
	0.000	0.000	-2.156	2.156
CHELPG
AIM
ESP

<r²>	194.555
(<r²>)^1/2	13.948

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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