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	hartrees
Energy at 0K	-2809.040741
Energy at 298.15K
HF Energy	-2809.040741
Nuclear repulsion energy	163.976754

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	3156	2850	43.37	110.52	0.01	0.02
2	A₁	1353	1222	2.09	46.28	0.11	0.20
3	A₁	636	575	48.19	19.26	0.12	0.21
4	A₁	304	275	14.85	14.62	0.24	0.38
5	E	3238	2924	24.63	158.29	0.75	0.86
5	E	3238	2924	24.63	158.29	0.75	0.86
6	E	1617	1460	1.19	10.89	0.75	0.86
6	E	1617	1460	1.19	10.89	0.75	0.86
7	E	690	623	113.23	3.44	0.75	0.86
7	E	690	623	113.23	3.44	0.75	0.86
8	E	137	123	39.42	0.04	0.75	0.86
8	E	137	123	39.42	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.218
Mg2	0.000	0.000	-1.143
Br3	0.000	0.000	1.253
H4	0.000	1.014	-3.611
H5	0.879	-0.507	-3.611
H6	-0.879	-0.507	-3.611

	C1	Mg2	Br3	H4	H5	H6
C1		2.0752	4.4708	1.0879	1.0879	1.0879
Mg2	2.0752		2.3955	2.6684	2.6684	2.6684
Br3	4.4708	2.3955		4.9682	4.9682	4.9682
H4	1.0879	2.6684	4.9682		1.7571	1.7571
H5	1.0879	2.6684	4.9682	1.7571		1.7571
H6	1.0879	2.6684	4.9682	1.7571	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.166
Mg2	C1	H5	111.166	Mg2	C1	H6	111.166
H4	C1	H5	107.724	H4	C1	H6	107.724
H5	C1	H6	107.724

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

using model chemistry: HF/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	-0.930
2	Mg	0.932
3	Br	-0.508
4	H	0.169
5	H	0.169
6	H	0.169

	x	y	z	Total
	0.000	0.000	-3.224	3.224
CHELPG
AIM
ESP

<r²>	199.145
(<r²>)^1/2	14.112

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

using model chemistry: HF/6-31G

States and conformations

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