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	hartrees
Energy at 0K	-2812.468512
Energy at 298.15K
HF Energy	-2811.791952
Nuclear repulsion energy	167.630413

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	3078	2946	11.93	176.80	0.00	0.00
2	A₁	1154	1105	0.11	83.70	0.19	0.31
3	A₁	636	609	87.97	9.87	0.12	0.22
4	A₁	315	301	13.84	18.30	0.15	0.25
5	E	3173	3037	8.64	97.50	0.75	0.86
5	E	3173	3037	8.64	97.50	0.75	0.86
6	E	1459	1396	0.05	0.41	0.75	0.86
6	E	1459	1396	0.05	0.41	0.75	0.86
7	E	563	539	74.72	6.46	0.75	0.86
7	E	563	539	74.72	6.46	0.75	0.86
8	E	98	93	29.18	1.01	0.75	0.86
8	E	98	93	29.18	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.155
Mg2	0.000	0.000	-1.105
Br3	0.000	0.000	1.224
H4	0.000	1.011	-3.554
H5	0.875	-0.505	-3.554
H6	-0.875	-0.505	-3.554

	C1	Mg2	Br3	H4	H5	H6
C1		2.0506	4.3794	1.0865	1.0865	1.0865
Mg2	2.0506		2.3288	2.6498	2.6498	2.6498
Br3	4.3794	2.3288		4.8841	4.8841	4.8841
H4	1.0865	2.6498	4.8841		1.7504	1.7504
H5	1.0865	2.6498	4.8841	1.7504		1.7504
H6	1.0865	2.6498	4.8841	1.7504	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.542
Mg2	C1	H5	111.542	Mg2	C1	H6	111.542
H4	C1	H5	107.323	H4	C1	H6	107.323
H5	C1	H6	107.324

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

using model chemistry: MP2=FULL/cc-pVQZ

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/cc-pVQZ

States and conformations

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