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	hartrees
Energy at 0K	-2811.802019
Energy at 298.15K
HF Energy	-2811.802019
Nuclear repulsion energy	166.832299

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	625	595	77.65	12.33	0.20	0.34
2	?_a	616	587	73.80	2.49	0.75	0.86
3	?_a	616	587	74.00	2.56	0.75	0.86
4	A₁	3065	2919	23.34	160.75	0.00	0.00
5	A₁	1171	1115	0.15	92.14	0.19	0.33
5	A₁	305	290	16.89	21.55	0.18	0.30
6	E	3156	3005	8.80	123.27	0.75	0.86
6	E	3156	3005	8.74	123.48	0.75	0.86
7	E	1465	1395	0.36	2.11	0.75	0.86
7	E	1465	1395	0.35	2.10	0.75	0.86
8	E	157	149	25.58	1.11	0.75	0.86
8	E	157	149	25.63	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.174
Mg2	0.000	0.000	-1.108
Br3	0.000	0.000	1.230
H4	0.000	1.021	-3.567
H5	0.884	-0.511	-3.567
H6	-0.884	-0.511	-3.567

	C1	Mg2	Br3	H4	H5	H6
C1		2.0665	4.4042	1.0941	1.0941	1.0941
Mg2	2.0665		2.3376	2.6630	2.6630	2.6630
Br3	4.4042	2.3376		4.9045	4.9045	4.9045
H4	1.0941	2.6630	4.9045		1.7687	1.7687
H5	1.0941	2.6630	4.9045	1.7687		1.7687
H6	1.0941	2.6630	4.9045	1.7687	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.042
Mg2	C1	H5	111.042	Mg2	C1	H6	111.042
H4	C1	H5	107.855	H4	C1	H6	107.855
H5	C1	H6	107.855

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

using model chemistry: M06-2X/6-31+G**

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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Number	Element	Mulliken
1	C	-0.824
2	Mg	0.758
3	Br	-0.423
4	H	0.163
5	H	0.163
6	H	0.163

	x	y	z	Total
	0.000	0.000	-2.244	2.244
CHELPG
AIM
ESP

	x	y	z
x	6.441	0.000	0.000
y	0.000	6.442	0.002
z	0.000	0.002	11.632

<r²>	193.037
(<r²>)^1/2	13.894

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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