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	hartrees
Energy at 0K	-2811.105170
Energy at 298.15K
HF Energy	-2811.014873
Nuclear repulsion energy	166.384255

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	3066	2911	15.46	105.43	0.00	0.00
2	A₁	1226	1163	4.37	57.82	0.08	0.15
3	A₁	612	581	65.44	11.33	0.08	0.15
4	A₁	307	291	13.59	20.02	0.18	0.31
5	E	3148	2988	13.60	122.36	0.75	0.86
5	E	3148	2988	13.60	122.36	0.75	0.86
6	E	1514	1437	0.03	4.58	0.75	0.86
6	E	1514	1437	0.03	4.58	0.75	0.86
7	E	624	592	87.68	2.44	0.75	0.86
7	E	624	592	87.68	2.44	0.75	0.86
8	E	126	119	23.75	0.55	0.75	0.86
8	E	126	119	23.75	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.188
Mg2	0.000	0.000	-1.107
Br3	0.000	0.000	1.234
H4	0.000	1.019	-3.587
H5	0.883	-0.510	-3.587
H6	-0.883	-0.510	-3.587

	C1	Mg2	Br3	H4	H5	H6
C1		2.0804	4.4211	1.0948	1.0948	1.0948
Mg2	2.0804		2.3407	2.6813	2.6813	2.6813
Br3	4.4211	2.3407		4.9273	4.9273	4.9273
H4	1.0948	2.6813	4.9273		1.7654	1.7654
H5	1.0948	2.6813	4.9273	1.7654		1.7654
H6	1.0948	2.6813	4.9273	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.409
Mg2	C1	H5	111.409	Mg2	C1	H6	111.409
H4	C1	H5	107.466	H4	C1	H6	107.466
H5	C1	H6	107.466

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

using model chemistry: B2PLYP/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	-0.761
2	Mg	0.568
3	Br	-0.301
4	H	0.165
5	H	0.165
6	H	0.165

	x	y	z	Total
	0.000	0.000	-2.151	2.151
CHELPG
AIM
ESP

<r²>	193.789
(<r²>)^1/2	13.921

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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