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	hartrees
Energy at 0K	-2800.135845
Energy at 298.15K
HF Energy	-2800.046626
Nuclear repulsion energy	168.037911

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	3045	3045	12.26	91.44	0.00	0.00
2	A₁	1264	1264	0.43	48.23	0.06	0.11
3	A₁	633	633	58.40	9.71	0.04	0.09
4	A₁	322	322	10.38	18.57	0.17	0.30
5	E	3121	3121	12.22	112.25	0.75	0.86
5	E	3121	3121	12.22	112.26	0.75	0.86
6	E	1554	1554	0.04	5.90	0.75	0.86
6	E	1554	1554	0.04	5.90	0.75	0.86
7	E	662	662	100.29	2.74	0.75	0.86
7	E	662	662	100.29	2.74	0.75	0.86
8	E	123	123	21.00	0.32	0.75	0.86
8	E	123	123	21.00	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.168
Mg2	0.000	0.000	-1.087
Br3	0.000	0.000	1.220
H4	0.000	1.025	-3.556
H5	0.888	-0.513	-3.556
H6	-0.888	-0.513	-3.556

	C1	Mg2	Br3	H4	H5	H6
C1		2.0806	4.3881	1.0964	1.0964	1.0964
Mg2	2.0806		2.3075	2.6735	2.6735	2.6735
Br3	4.3881	2.3075		4.8854	4.8854	4.8854
H4	1.0964	2.6735	4.8854		1.7758	1.7758
H5	1.0964	2.6735	4.8854	1.7758		1.7758
H6	1.0964	2.6735	4.8854	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.755
Mg2	C1	H5	110.755	Mg2	C1	H6	110.755
H4	C1	H5	108.157	H4	C1	H6	108.157
H5	C1	H6	108.157

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

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

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