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	hartrees
Energy at 0K	-2813.771408
Energy at 298.15K
HF Energy	-2813.592157
Nuclear repulsion energy	166.420672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	608	608	80.70	12.52	0.18	0.31
2	?_a	584	584	67.58	7.53	0.75	0.86
3	?_a	582	582	67.66	7.48	0.75	0.86
4	?_a	302	302	14.56	26.13	0.13	0.23
5	?_a	105	105	26.75	1.65	0.75	0.86
5	?_a	105	105	26.81	1.66	0.75	0.86
6	A₁	3043	3043	21.58	194.20	0.00	0.00
6	A₁	1165	1165	0.68	107.44	0.21	0.35
7	E	3112	3112	12.52	108.10	0.75	0.86
7	E	3112	3112	12.51	108.15	0.75	0.86
8	E	1465	1465	0.04	0.18	0.75	0.86
8	E	1464	1464	0.04	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.184
Mg2	0.000	0.000	-1.111
Br3	0.000	0.000	1.233
H4	0.000	1.016	-3.579
H5	0.880	-0.508	-3.579
H6	-0.880	-0.508	-3.579

	C1	Mg2	Br3	H4	H5	H6
C1		2.0726	4.4170	1.0900	1.0900	1.0900
Mg2	2.0726		2.3444	2.6690	2.6690	2.6690
Br3	4.4170	2.3444		4.9186	4.9186	4.9186
H4	1.0900	2.6690	4.9186		1.7591	1.7591
H5	1.0900	2.6690	4.9186	1.7591		1.7591
H6	1.0900	2.6690	4.9186	1.7591	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.283
Mg2	C1	H5	111.283	Mg2	C1	H6	111.283
H4	C1	H5	107.601	H4	C1	H6	107.601
H5	C1	H6	107.601

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

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