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	hartrees
Energy at 0K	-2813.771408
Energy at 298.15K
HF Energy	-2813.592156
Nuclear repulsion energy	166.422836

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	80.69	12.51	0.18	0.31
2	?_a	583	583	67.62	7.53	0.75	0.86
3	?_a	582	582	67.65	7.49	0.75	0.86
4	?_a	302	302	14.59	26.10	0.13	0.23
5	?_a	105	105	26.76	1.65	0.75	0.86
5	?_a	104	104	26.77	1.66	0.75	0.86
6	A₁	3043	3043	21.56	194.17	0.00	0.00
6	A₁	1164	1164	0.67	107.39	0.21	0.35
7	E	3112	3112	12.51	108.08	0.75	0.86
7	E	3112	3112	12.51	108.13	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	-3.183
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		2.0722	4.4167	1.0900	1.0900	1.0900
Mg2	2.0722		2.3445	2.6687	2.6687	2.6687
Br3	4.4167	2.3445		4.9183	4.9183	4.9183
H4	1.0900	2.6687	4.9183		1.7592	1.7592
H5	1.0900	2.6687	4.9183	1.7592		1.7592
H6	1.0900	2.6687	4.9183	1.7592	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.282
Mg2	C1	H5	111.282	Mg2	C1	H6	111.282
H4	C1	H5	107.602	H4	C1	H6	107.602
H5	C1	H6	107.602

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

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

States and conformations

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