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	hartrees
Energy at 0K	-2811.269266
Energy at 298.15K
HF Energy	-2811.269266
Nuclear repulsion energy	166.786113

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	3059	2907	14.57	105.91	0.00	0.00
2	A₁	1205	1145	1.04	54.96	0.07	0.13
3	A₁	616	586	68.72	11.02	0.08	0.15
4	A₁	308	293	13.53	18.87	0.18	0.30
5	E	3147	2991	10.65	121.83	0.75	0.86
5	E	3147	2991	10.65	121.83	0.75	0.86
6	E	1491	1417	0.01	4.32	0.75	0.86
6	E	1491	1417	0.01	4.32	0.75	0.86
7	E	618	587	89.12	2.45	0.75	0.86
7	E	618	587	89.12	2.45	0.75	0.86
8	E	127	120	24.00	0.47	0.75	0.86
8	E	127	120	24.00	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.178
Mg2	0.000	0.000	-1.104
Br3	0.000	0.000	1.230
H4	0.000	1.020	-3.581
H5	0.883	-0.510	-3.581
H6	-0.883	-0.510	-3.581

	C1	Mg2	Br3	H4	H5	H6
C1		2.0736	4.4080	1.0967	1.0967	1.0967
Mg2	2.0736		2.3344	2.6786	2.6786	2.6786
Br3	4.4080	2.3344		4.9181	4.9181	4.9181
H4	1.0967	2.6786	4.9181		1.7665	1.7665
H5	1.0967	2.6786	4.9181	1.7665		1.7665
H6	1.0967	2.6786	4.9181	1.7665	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.570
Mg2	C1	H5	111.570	Mg2	C1	H6	111.570
H4	C1	H5	107.293	H4	C1	H6	107.293
H5	C1	H6	107.293

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

using model chemistry: PBE1PBE/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	-0.843
2	Mg	0.567
3	Br	-0.288
4	H	0.188
5	H	0.188
6	H	0.188

	x	y	z	Total
	0.000	0.000	-2.123	2.123
CHELPG
AIM
ESP

<r²>	192.717
(<r²>)^1/2	13.882

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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