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	hartrees
Energy at 0K	-2813.744611
Energy at 298.15K
HF Energy	-2813.487517
Nuclear repulsion energy	165.685521

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	3039	3039	24.74	129.97	0.00	0.00
2	A₁	1212	1212	0.61	85.36	0.11	0.20
3	A₁	608	608	75.91	12.88	0.10	0.19
4	A₁	302	302	15.71	20.68	0.20	0.34
5	E	3116	3116	16.73	133.31	0.75	0.86
5	E	3116	3116	16.73	133.31	0.75	0.86
6	E	1495	1495	0.24	2.44	0.75	0.86
6	E	1495	1495	0.24	2.44	0.75	0.86
7	E	612	612	81.28	3.90	0.75	0.86
7	E	612	612	81.29	3.90	0.75	0.86
8	E	110	110	27.00	0.54	0.75	0.86
8	E	110	110	27.00	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.197
Mg2	0.000	0.000	-1.116
Br3	0.000	0.000	1.239
H4	0.000	1.016	-3.600
H5	0.880	-0.508	-3.600
H6	-0.880	-0.508	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0809	4.4360	1.0933	1.0933	1.0933
Mg2	2.0809		2.3550	2.6836	2.6836	2.6836
Br3	4.4360	2.3550		4.9443	4.9443	4.9443
H4	1.0933	2.6836	4.9443		1.7606	1.7606
H5	1.0933	2.6836	4.9443	1.7606		1.7606
H6	1.0933	2.6836	4.9443	1.7606	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.613
Mg2	C1	H5	111.613	Mg2	C1	H6	111.613
H4	C1	H5	107.247	H4	C1	H6	107.247
H5	C1	H6	107.247

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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=FULLultrafine/6-311G*

States and conformations

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