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	hartrees
Energy at 0K	-2813.827573
Energy at 298.15K
HF Energy	-2813.827573
Nuclear repulsion energy	166.184960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3032	2917	19.87	187.13	0.00	0.00
2	A₁	1145	1102	0.19	103.59	0.19	0.32
3	A₁	607	584	80.90	13.28	0.17	0.30
4	A₁	299	287	15.23	25.44	0.13	0.24
5	E	3116	2997	10.19	109.78	0.75	0.86
5	E	3116	2997	10.19	109.82	0.75	0.86
6	E	1442	1387	0.00	0.18	0.75	0.86
6	E	1442	1387	0.00	0.18	0.75	0.86
7	E	581	559	69.45	7.57	0.75	0.86
7	E	581	559	69.45	7.53	0.75	0.86
8	E	101	97	26.26	1.52	0.75	0.86
8	E	101	97	26.26	1.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.184
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.235
H4	0.000	1.018	-3.582
H5	0.882	-0.509	-3.582
H6	-0.882	-0.509	-3.582

	C1	Mg2	Br3	H4	H5	H6
C1		2.0695	4.4192	1.0928	1.0928	1.0928
Mg2	2.0695		2.3497	2.6688	2.6688	2.6688
Br3	4.4192	2.3497		4.9232	4.9232	4.9232
H4	1.0928	2.6688	4.9232		1.7630	1.7630
H5	1.0928	2.6688	4.9232	1.7630		1.7630
H6	1.0928	2.6688	4.9232	1.7630	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.336
Mg2	C1	H5	111.336	Mg2	C1	H6	111.336
H4	C1	H5	107.544	H4	C1	H6	107.544
H5	C1	H6	107.544

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

using model chemistry: HSEh1PBE/aug-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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Number	Element	Mulliken
1	C	-0.896
2	Mg	0.661
3	Br	-0.426
4	H	0.220
5	H	0.220
6	H	0.220

	x	y	z	Total
	0.000	0.000	-2.160	2.160
CHELPG
AIM
ESP

<r²>	194.263
(<r²>)^1/2	13.938

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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