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	hartrees
Energy at 0K	-2814.129923
Energy at 298.15K
HF Energy	-2814.129923
Nuclear repulsion energy	165.741434

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	3001	3001	29.25	171.13	0.00	0.00
2	A₁	1168	1168	1.53	111.22	0.18	0.30
3	A₁	597	597	81.71	13.06	0.16	0.27
4	A₁	296	296	14.53	24.80	0.14	0.24
5	E	3073	3073	17.70	119.40	0.75	0.86
5	E	3073	3073	17.70	119.39	0.75	0.86
6	E	1462	1462	0.09	0.17	0.75	0.86
6	E	1462	1462	0.09	0.17	0.75	0.86
7	E	575	575	70.07	9.30	0.75	0.86
7	E	575	575	70.07	9.30	0.75	0.86
8	E	100	100	26.99	1.47	0.75	0.86
8	E	100	100	26.99	1.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.239
H4	0.000	1.018	-3.598
H5	0.882	-0.509	-3.598
H6	-0.882	-0.509	-3.598

	C1	Mg2	Br3	H4	H5	H6
C1		2.0804	4.4343	1.0946	1.0946	1.0946
Mg2	2.0804		2.3539	2.6829	2.6829	2.6829
Br3	4.4343	2.3539		4.9421	4.9421	4.9421
H4	1.0946	2.6829	4.9421		1.7634	1.7634
H5	1.0946	2.6829	4.9421	1.7634		1.7635
H6	1.0946	2.6829	4.9421	1.7634	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.537
Mg2	C1	H5	111.537	Mg2	C1	H6	111.537
H4	C1	H5	107.328	H4	C1	H6	107.328
H5	C1	H6	107.328

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.813
2	Mg	0.856
3	Br	-0.380
4	H	0.113
5	H	0.113
6	H	0.113

	x	y	z	Total
	0.000	0.000	-2.110	2.110
CHELPG
AIM
ESP

<r²>	195.436
(<r²>)^1/2	13.980

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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