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	hartrees
Energy at 0K	-2809.826074
Energy at 298.15K
HF Energy	-2809.364578
Nuclear repulsion energy	167.899961

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	3103	2917	4.19	106.72	0.00	0.00
2	A₁	1197	1125	0.66	47.01	0.12	0.21
3	A₁	635	597	74.79	7.91	0.07	0.13
4	A₁	316	297	10.82	16.96	0.14	0.25
5	E	3199	3007	6.66	99.46	0.75	0.86
5	E	3199	3007	6.66	99.46	0.75	0.86
6	E	1490	1401	0.34	2.67	0.75	0.86
6	E	1490	1401	0.34	2.67	0.75	0.86
7	E	583	548	93.90	2.38	0.75	0.86
7	E	583	548	93.90	2.38	0.75	0.86
8	E	137	129	23.92	0.70	0.75	0.86
8	E	137	129	23.92	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.158
Mg2	0.000	0.000	-1.095
Br3	0.000	0.000	1.222
H4	0.000	1.012	-3.564
H5	0.876	-0.506	-3.564
H6	-0.876	-0.506	-3.564

	C1	Mg2	Br3	H4	H5	H6
C1		2.0628	4.3798	1.0908	1.0908	1.0908
Mg2	2.0628		2.3170	2.6689	2.6689	2.6689
Br3	4.3798	2.3170		4.8924	4.8924	4.8924
H4	1.0908	2.6689	4.8924		1.7530	1.7530
H5	1.0908	2.6689	4.8924	1.7530		1.7530
H6	1.0908	2.6689	4.8924	1.7530	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.897
Mg2	C1	H5	111.897	Mg2	C1	H6	111.897
H4	C1	H5	106.940	H4	C1	H6	106.940
H5	C1	H6	106.940

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

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