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	hartrees
Energy at 0K	-2782.579576
Energy at 298.15K
HF Energy	-2782.555980
Nuclear repulsion energy	174.772559

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	3302	3302	3.00	50.06	0.00	0.01
2	A₁	1503	1503	0.01	1.36	0.32	0.49
3	A₁	847	847	92.29	3.78	0.27	0.43
4	A₁	412	412	9.71	7.97	0.29	0.45
5	E	3475	3475	12.72	37.63	0.75	0.86
5	E	3475	3475	12.72	37.63	0.75	0.86
6	E	1771	1771	0.00	15.52	0.75	0.86
6	E	1771	1771	0.00	15.52	0.75	0.86
7	E	754	754	46.57	0.35	0.75	0.86
7	E	754	754	46.57	0.35	0.75	0.86
8	E	124	124	46.68	0.06	0.75	0.86
8	E	124	124	46.68	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.015
Mg2	0.000	0.000	-1.048
Br3	0.000	0.000	1.171
H4	0.000	1.015	-3.436
H5	0.879	-0.507	-3.436
H6	-0.879	-0.507	-3.436

	C1	Mg2	Br3	H4	H5	H6
C1		1.9669	4.1859	1.0987	1.0987	1.0987
Mg2	1.9669		2.2190	2.5946	2.5946	2.5946
Br3	4.1859	2.2190		4.7174	4.7174	4.7174
H4	1.0987	2.5946	4.7174		1.7576	1.7576
H5	1.0987	2.5946	4.7174	1.7576		1.7576
H6	1.0987	2.5946	4.7174	1.7576	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.535
Mg2	C1	H5	112.535	Mg2	C1	H6	112.535
H4	C1	H5	106.241	H4	C1	H6	106.241
H5	C1	H6	106.241

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

using model chemistry: B2PLYP/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	-0.456
2	Mg	0.862
3	Br	-0.466
4	H	0.020
5	H	0.020
6	H	0.020

	x	y	z	Total
	0.000	0.000	-2.074	2.074
CHELPG
AIM
ESP

<r²>	175.272
(<r²>)^1/2	13.239

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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