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	hartrees
Energy at 0K	-2812.344619
Energy at 298.15K
HF Energy	-2811.786230
Nuclear repulsion energy	167.480119

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	3088	3088	13.53	198.31	0.00	0.00
2	A₁	1156	1156	0.07	98.56	0.20	0.33
3	A₁	625	625	87.26	9.14	0.16	0.28
4	A₁	312	312	12.68	21.69	0.12	0.21
5	E	3153	3153	9.12	96.08	0.75	0.86
5	E	3153	3153	9.12	96.08	0.75	0.86
6	E	1468	1468	0.08	0.22	0.75	0.86
6	E	1468	1468	0.08	0.22	0.75	0.86
7	E	558	558	73.49	8.08	0.75	0.86
7	E	558	558	73.49	8.08	0.75	0.86
8	E	112	112	28.48	1.53	0.75	0.86
8	E	112	112	28.48	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.165
Mg2	0.000	0.000	-1.102
Br3	0.000	0.000	1.225
H4	0.000	1.013	-3.560
H5	0.878	-0.507	-3.560
H6	-0.878	-0.507	-3.560

	C1	Mg2	Br3	H4	H5	H6
C1		2.0631	4.3900	1.0878	1.0878	1.0878
Mg2	2.0631		2.3269	2.6594	2.6594	2.6594
Br3	4.3900	2.3269		4.8918	4.8918	4.8918
H4	1.0878	2.6594	4.8918		1.7550	1.7550
H5	1.0878	2.6594	4.8918	1.7550		1.7550
H6	1.0878	2.6594	4.8918	1.7550	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.334
Mg2	C1	H5	111.334	Mg2	C1	H6	111.334
H4	C1	H5	107.546	H4	C1	H6	107.546
H5	C1	H6	107.546

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

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

using model chemistry: MP2=FULL/daug-cc-pVTZ

States and conformations

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