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	hartrees
Energy at 0K	-252.536664
Energy at 298.15K
HF Energy	-252.403787
Nuclear repulsion energy	60.131388

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	3003	2899	30.61	125.19	0.00	0.00
2	A₁	1262	1218	0.08	100.07	0.14	0.24
3	A₁	600	579	48.93	16.08	0.11	0.20
4	A₁	280	271	16.81	23.54	0.21	0.35
5	E	3108	3000	22.30	114.06	0.75	0.86
5	E	3108	3000	22.30	114.06	0.75	0.86
6	E	1479	1427	1.88	5.90	0.75	0.86
6	E	1479	1427	1.88	5.90	0.75	0.86
7	E	653	631	105.27	3.17	0.75	0.86
7	E	653	631	105.27	3.17	0.75	0.86
8	E	107	103	31.07	0.06	0.75	0.86
8	E	107	103	31.07	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.257
Mg2	0.000	0.000	-1.159
Br3	0.000	0.000	1.269
H4	0.000	1.033	-3.655
H5	0.895	-0.517	-3.655
H6	-0.895	-0.517	-3.655

	C1	Mg2	Br3	H4	H5	H6
C1		2.0977	4.5258	1.1073	1.1073	1.1073
Mg2	2.0977		2.4281	2.7011	2.7011	2.7011
Br3	4.5258	2.4281		5.0311	5.0311	5.0311
H4	1.1073	2.7011	5.0311		1.7897	1.7897
H5	1.1073	2.7011	5.0311	1.7897		1.7897
H6	1.1073	2.7011	5.0311	1.7897	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.066
Mg2	C1	H5	111.066	Mg2	C1	H6	111.066
H4	C1	H5	107.831	H4	C1	H6	107.831
H5	C1	H6	107.831

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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