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	hartrees
Energy at 0K	-2811.765438
Energy at 298.15K
HF Energy	-2811.765438
Nuclear repulsion energy	166.810118

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	622	590	93.85	2.56	0.75	0.86
2	?_a	622	590	93.78	2.56	0.75	0.86
3	?_a	605	574	76.34	11.58	0.09	0.16
4	A₁	3055	2897	19.33	98.29	0.00	0.00
5	A₁	1228	1165	0.26	47.20	0.08	0.15
5	A₁	306	290	13.05	16.40	0.16	0.28
6	E	3137	2976	13.82	123.04	0.75	0.86
6	E	3137	2976	13.83	123.07	0.75	0.86
7	E	1502	1425	0.00	4.84	0.75	0.86
7	E	1502	1425	0.00	4.85	0.75	0.86
8	E	126	119	27.79	0.46	0.75	0.86
8	E	126	119	27.80	0.46	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	-3.583
H5	0.882	-0.509	-3.583
H6	-0.882	-0.509	-3.583

	C1	Mg2	Br3	H4	H5	H6
C1		2.0719	4.4062	1.0968	1.0968	1.0968
Mg2	2.0719		2.3343	2.6800	2.6800	2.6800
Br3	4.4062	2.3343		4.9198	4.9198	4.9198
H4	1.0968	2.6800	4.9198		1.7641	1.7641
H5	1.0968	2.6800	4.9198	1.7641		1.7641
H6	1.0968	2.6800	4.9198	1.7641	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.782
Mg2	C1	H5	111.782	Mg2	C1	H6	111.782
H4	C1	H5	107.064	H4	C1	H6	107.064
H5	C1	H6	107.064

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	-0.803
2	Mg	0.575
3	Br	-0.302
4	H	0.177
5	H	0.177
6	H	0.177

	x	y	z	Total
	0.000	0.000	-2.119	2.119
CHELPG
AIM
ESP

<r²>	192.789
(<r²>)^1/2	13.885

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)