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	hartrees
Energy at 0K	-2811.786427
Energy at 298.15K
HF Energy	-2811.786427
Nuclear repulsion energy	165.533571

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	3124	2844	39.42	156.82	0.01	0.01
2	A₁	1262	1149	0.00	90.39	0.22	0.36
3	A₁	616	561	86.57	15.52	0.19	0.32
4	A₁	304	277	17.03	18.31	0.13	0.23
5	E	3190	2905	25.61	118.20	0.75	0.86
5	E	3190	2905	25.61	118.20	0.75	0.86
6	E	1562	1422	0.07	0.21	0.75	0.86
6	E	1562	1422	0.07	0.21	0.75	0.86
7	E	606	552	80.52	8.02	0.75	0.86
7	E	606	552	80.52	8.02	0.75	0.86
8	E	106	96	34.69	1.17	0.75	0.86
8	E	106	96	34.69	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.203
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.241
H4	0.000	1.011	-3.600
H5	0.876	-0.506	-3.600
H6	-0.876	-0.506	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0859	4.4442	1.0864	1.0864	1.0864
Mg2	2.0859		2.3582	2.6806	2.6806	2.6806
Br3	4.4442	2.3582		4.9453	4.9453	4.9453
H4	1.0864	2.6806	4.9453		1.7519	1.7519
H5	1.0864	2.6806	4.9453	1.7519		1.7519
H6	1.0864	2.6806	4.9453	1.7519	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.408
Mg2	C1	H5	111.408	Mg2	C1	H6	111.408
H4	C1	H5	107.467	H4	C1	H6	107.467
H5	C1	H6	107.467

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

using model chemistry: HF/aug-cc-pVTZ

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	-1.263
2	Mg	0.798
3	Br	-0.419
4	H	0.295
5	H	0.295
6	H	0.295

	x	y	z	Total
	0.000	0.000	-2.163	2.163
CHELPG
AIM
ESP

<r²>	196.395
(<r²>)^1/2	14.014

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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