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	hartrees
Energy at 0K	-2812.078068
Energy at 298.15K
HF Energy	-2811.693355
Nuclear repulsion energy	164.205404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3006	2932
2	A₁	1133	1105
3	A₁	587	573
4	A₁	294	287
5	E	3098	3021
5	E	3098	3021
6	E	1423	1388
6	E	1423	1388
7	E	529	516
7	E	529	516
8	E	103	100
8	E	103	100

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.222
Mg2	0.000	0.000	-1.128
Br3	0.000	0.000	1.250
H4	0.000	1.030	-3.628
H5	0.892	-0.515	-3.628
H6	-0.892	-0.515	-3.628

	C1	Mg2	Br3	H4	H5	H6
C1		2.0945	4.4720	1.1068	1.1068	1.1068
Mg2	2.0945		2.3776	2.7043	2.7043	2.7043
Br3	4.4720	2.3776		4.9857	4.9857	4.9857
H4	1.1068	2.7043	4.9857		1.7833	1.7833
H5	1.1068	2.7043	4.9857	1.7833		1.7833
H6	1.1068	2.7043	4.9857	1.7833	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.530
Mg2	C1	H5	111.530	Mg2	C1	H6	111.530
H4	C1	H5	107.336	H4	C1	H6	107.336
H5	C1	H6	107.336

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

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