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	hartrees
Energy at 0K	-2800.129688
Energy at 298.15K
HF Energy	-2800.046624
Nuclear repulsion energy	167.984063

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	3045	3045	12.29	91.37	0.00	0.00
2	A₁	1264	1264	0.42	48.08	0.06	0.11
3	A₁	632	632	58.43	9.72	0.04	0.09
4	A₁	321	321	10.42	18.51	0.17	0.30
5	E	3121	3121	12.30	112.29	0.75	0.86
5	E	3121	3121	12.30	112.30	0.75	0.86
6	E	1554	1554	0.04	5.90	0.75	0.86
6	E	1554	1554	0.04	5.90	0.75	0.86
7	E	661	661	100.38	2.76	0.75	0.86
7	E	661	661	100.38	2.76	0.75	0.86
8	E	123	123	21.07	0.31	0.75	0.86
8	E	123	123	21.07	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.168
Mg2	0.000	0.000	-1.087
Br3	0.000	0.000	1.221
H4	0.000	1.025	-3.557
H5	0.888	-0.513	-3.557
H6	-0.888	-0.513	-3.557

	C1	Mg2	Br3	H4	H5	H6
C1		2.0809	4.3893	1.0965	1.0965	1.0965
Mg2	2.0809		2.3084	2.6739	2.6739	2.6739
Br3	4.3893	2.3084		4.8867	4.8867	4.8867
H4	1.0965	2.6739	4.8867		1.7758	1.7758
H5	1.0965	2.6739	4.8867	1.7758		1.7758
H6	1.0965	2.6739	4.8867	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.759
Mg2	C1	H5	110.759	Mg2	C1	H6	110.759
H4	C1	H5	108.154	H4	C1	H6	108.154
H5	C1	H6	108.154

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

using model chemistry: B2PLYP/3-21G*

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	-0.921
2	Mg	0.663
3	Br	-0.325
4	H	0.195
5	H	0.195
6	H	0.195

	x	y	z	Total
	0.000	0.000	-1.829	1.829
CHELPG
AIM
ESP

<r²>	190.655
(<r²>)^1/2	13.808

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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