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	hartrees
Energy at 0K	-2783.338329
Energy at 298.15K
HF Energy	-2783.338329
Nuclear repulsion energy	174.941288

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	3311	2910	1.92	50.46	0.00	0.00
2	A₁	1479	1300	0.90	1.38	0.31	0.47
3	A₁	841	739	92.37	3.52	0.26	0.42
4	A₁	410	360	9.58	7.47	0.29	0.45
5	E	3488	3066	8.94	36.88	0.75	0.86
5	E	3488	3066	8.94	36.88	0.75	0.86
6	E	1755	1542	0.12	14.95	0.75	0.86
6	E	1755	1542	0.12	14.95	0.75	0.86
7	E	749	658	51.02	0.30	0.75	0.86
7	E	749	658	51.02	0.30	0.75	0.86
8	E	122	108	45.54	0.06	0.75	0.86
8	E	122	108	45.54	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.012
Mg2	0.000	0.000	-1.048
Br3	0.000	0.000	1.170
H4	0.000	1.012	-3.432
H5	0.877	-0.506	-3.432
H6	-0.877	-0.506	-3.432

	C1	Mg2	Br3	H4	H5	H6
C1		1.9648	4.1822	1.0957	1.0957	1.0957
Mg2	1.9648		2.2174	2.5899	2.5899	2.5899
Br3	4.1822	2.2174		4.7113	4.7113	4.7113
H4	1.0957	2.5899	4.7113		1.7536	1.7536
H5	1.0957	2.5899	4.7113	1.7536		1.7536
H6	1.0957	2.5899	4.7113	1.7536	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.484
Mg2	C1	H5	112.484	Mg2	C1	H6	112.484
H4	C1	H5	106.297	H4	C1	H6	106.297
H5	C1	H6	106.297

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

using model chemistry: mPW1PW91/STO-3G

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	-0.488
2	Mg	0.855
3	Br	-0.462
4	H	0.032
5	H	0.032
6	H	0.032

	x	y	z	Total
	0.000	0.000	-2.101	2.101
CHELPG
AIM
ESP

<r²>	174.850
(<r²>)^1/2	13.223

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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