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	hartrees
Energy at 0K	-2814.165303
Energy at 298.15K
HF Energy	-2814.165303
Nuclear repulsion energy	165.691913

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	3006	3006	25.99	150.26	0.00	0.00
2	A₁	1167	1167	1.95	95.91	0.14	0.24
3	A₁	597	597	80.48	13.54	0.11	0.19
4	A₁	295	295	14.41	23.39	0.16	0.27
5	E	3079	3079	16.33	121.10	0.75	0.86
5	E	3079	3079	16.33	121.16	0.75	0.86
6	E	1460	1460	0.15	0.99	0.75	0.86
6	E	1460	1460	0.15	0.98	0.75	0.86
7	E	577	577	73.08	5.20	0.75	0.86
7	E	577	577	73.08	5.20	0.75	0.86
8	E	100	100	26.15	1.09	0.75	0.86
8	E	100	100	26.15	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.116
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		2.0801	4.4352	1.0946	1.0946	1.0946
Mg2	2.0801		2.3550	2.6827	2.6827	2.6827
Br3	4.4352	2.3550		4.9430	4.9430	4.9430
H4	1.0946	2.6827	4.9430		1.7635	1.7635
H5	1.0946	2.6827	4.9430	1.7635		1.7635
H6	1.0946	2.6827	4.9430	1.7635	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.538
Mg2	C1	H5	111.538	Mg2	C1	H6	111.538
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/Def2TZVPP

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	-0.574
2	Mg	0.779
3	Br	-0.477
4	H	0.091
5	H	0.091
6	H	0.091

	x	y	z	Total
	0.000	0.000	-2.093	2.093
CHELPG
AIM
ESP

<r²>	195.458
(<r²>)^1/2	13.981

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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