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	hartrees
Energy at 0K	-2815.572443
Energy at 298.15K
HF Energy	-2815.572443
Nuclear repulsion energy	164.611693

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	2960	2960	28.83	205.04	0.00	0.00
2	A₁	1127	1127	3.01	125.22	0.20	0.33
3	A₁	584	584	76.95	16.34	0.17	0.29
4	A₁	282	282	16.05	30.32	0.13	0.23
5	E	3037	3037	15.11	120.17	0.75	0.86
5	E	3037	3037	15.11	119.83	0.75	0.86
6	E	1424	1424	0.11	0.24	0.75	0.86
6	E	1424	1424	0.11	0.24	0.75	0.86
7	E	569	569	65.39	9.02	0.75	0.86
7	E	569	569	65.38	8.92	0.75	0.86
8	E	96	96	24.51	2.04	0.75	0.86
8	E	96	96	24.52	2.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.215
Mg2	0.000	0.000	-1.127
Br3	0.000	0.000	1.247
H4	0.000	1.021	-3.615
H5	0.884	-0.510	-3.615
H6	-0.884	-0.510	-3.615

	C1	Mg2	Br3	H4	H5	H6
C1		2.0880	4.4624	1.0962	1.0962	1.0962
Mg2	2.0880		2.3744	2.6889	2.6889	2.6889
Br3	4.4624	2.3744		4.9680	4.9680	4.9680
H4	1.0962	2.6889	4.9680		1.7681	1.7681
H5	1.0962	2.6889	4.9680	1.7681		1.7681
H6	1.0962	2.6889	4.9680	1.7681	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.376
Mg2	C1	H5	111.376	Mg2	C1	H6	111.376
H4	C1	H5	107.501	H4	C1	H6	107.501
H5	C1	H6	107.501

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

using model chemistry: B97D3/aug-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	-0.402
2	Mg	0.157
3	Br	-0.304
4	H	0.183
5	H	0.183
6	H	0.183

	x	y	z	Total
	0.000	0.000	-2.213	2.213
CHELPG
AIM
ESP

<r²>	197.670
(<r²>)^1/2	14.060

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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