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	hartrees
Energy at 0K	-2810.925789
Energy at 298.15K
HF Energy	-2810.872857
Nuclear repulsion energy	164.105202

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	3048	3048	23.86	118.51	0.00	0.00
2	A₁	1261	1261	0.13	55.12	0.07	0.13
3	A₁	618	618	39.85	16.85	0.07	0.13
4	A₁	299	299	12.34	21.93	0.21	0.35
5	E	3139	3139	16.37	137.00	0.75	0.86
5	E	3139	3139	16.37	137.00	0.75	0.86
6	E	1524	1524	0.48	8.12	0.75	0.86
6	E	1524	1524	0.48	8.11	0.75	0.86
7	E	666	666	102.25	3.27	0.75	0.86
7	E	666	666	102.26	3.27	0.75	0.86
8	E	131	131	26.37	0.05	0.75	0.86
8	E	131	131	26.37	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.214
Mg2	0.000	0.000	-1.140
Br3	0.000	0.000	1.251
H4	0.000	1.025	-3.605
H5	0.888	-0.512	-3.605
H6	-0.888	-0.512	-3.605

	C1	Mg2	Br3	H4	H5	H6
C1		2.0735	4.4650	1.0971	1.0971	1.0971
Mg2	2.0735		2.3915	2.6695	2.6695	2.6695
Br3	4.4650	2.3915		4.9635	4.9635	4.9635
H4	1.0971	2.6695	4.9635		1.7751	1.7751
H5	1.0971	2.6695	4.9635	1.7751		1.7751
H6	1.0971	2.6695	4.9635	1.7751	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.908
Mg2	C1	H5	110.908	Mg2	C1	H6	110.908
H4	C1	H5	107.997	H4	C1	H6	107.997
H5	C1	H6	107.997

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

using model chemistry: B2PLYP=FULL/6-31G

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: B2PLYP=FULL/6-31G

States and conformations

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