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	hartrees
Energy at 0K	-2812.239355
Energy at 298.15K
HF Energy	-2812.239355
Nuclear repulsion energy	167.432114

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	3051	2922	12.65	107.69	0.00	0.00
2	A₁	1157	1108	2.44	51.67	0.12	0.21
3	A₁	619	593	73.59	10.17	0.09	0.17
4	A₁	309	296	12.22	20.19	0.15	0.26
5	E	3141	3008	10.38	112.48	0.75	0.86
5	E	3141	3008	10.38	112.47	0.75	0.86
6	E	1452	1390	0.31	3.04	0.75	0.86
6	E	1452	1390	0.31	3.04	0.75	0.86
7	E	577	553	84.05	2.01	0.75	0.86
7	E	577	553	84.05	2.01	0.75	0.86
8	E	117	112	22.66	0.78	0.75	0.86
8	E	117	112	22.66	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.164
Mg2	0.000	0.000	-1.100
Br3	0.000	0.000	1.225
H4	0.000	1.016	-3.567
H5	0.880	-0.508	-3.567
H6	-0.880	-0.508	-3.567

	C1	Mg2	Br3	H4	H5	H6
C1		2.0639	4.3898	1.0930	1.0930	1.0930
Mg2	2.0639		2.3259	2.6674	2.6674	2.6674
Br3	4.3898	2.3259		4.8988	4.8988	4.8988
H4	1.0930	2.6674	4.8988		1.7602	1.7602
H5	1.0930	2.6674	4.8988	1.7602		1.7602
H6	1.0930	2.6674	4.8988	1.7602	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.600
Mg2	C1	H5	111.600	Mg2	C1	H6	111.600
H4	C1	H5	107.261	H4	C1	H6	107.261
H5	C1	H6	107.261

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.635
2	Mg	0.367
3	Br	-0.152
4	H	0.140
5	H	0.140
6	H	0.140

	x	y	z	Total
	0.000	0.000	-2.109	2.109
CHELPG
AIM
ESP

<r²>	191.280
(<r²>)^1/2	13.830

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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