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	hartrees
Energy at 0K	-2811.770071
Energy at 298.15K
HF Energy	-2811.770071
Nuclear repulsion energy	166.835115

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	616	616	91.84	2.67	0.75	0.86
2	?_a	616	616	91.90	2.67	0.75	0.86
3	?_a	605	605	77.81	11.63	0.09	0.16
4	A₁	3054	3054	19.28	103.27	0.00	0.00
5	A₁	1206	1206	0.52	44.66	0.08	0.15
5	A₁	306	306	12.85	16.42	0.16	0.28
6	E	3141	3141	13.46	121.05	0.75	0.86
6	E	3141	3141	13.47	121.09	0.75	0.86
7	E	1482	1482	0.02	4.63	0.75	0.86
7	E	1482	1482	0.02	4.63	0.75	0.86
8	E	126	126	27.71	0.45	0.75	0.86
8	E	126	126	27.72	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.176
Mg2	0.000	0.000	-1.104
Br3	0.000	0.000	1.230
H4	0.000	1.018	-3.582
H5	0.881	-0.509	-3.582
H6	-0.881	-0.509	-3.582

	C1	Mg2	Br3	H4	H5	H6
C1		2.0717	4.4059	1.0956	1.0956	1.0956
Mg2	2.0717		2.3342	2.6784	2.6784	2.6784
Br3	4.4059	2.3342		4.9182	4.9182	4.9182
H4	1.0956	2.6784	4.9182		1.7626	1.7626
H5	1.0956	2.6784	4.9182	1.7626		1.7626
H6	1.0956	2.6784	4.9182	1.7626	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.746
Mg2	C1	H5	111.746	Mg2	C1	H6	111.746
H4	C1	H5	107.104	H4	C1	H6	107.104
H5	C1	H6	107.104

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

using model chemistry: wB97X-D/6-31G**

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	-0.648
2	Mg	0.555
3	Br	-0.301
4	H	0.131
5	H	0.131
6	H	0.131

	x	y	z	Total
	0.000	0.000	-2.122	2.122
CHELPG
AIM
ESP

<r²>	192.731
(<r²>)^1/2	13.883

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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