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	hartrees
Energy at 0K	-2782.738474
Energy at 298.15K
HF Energy	-2782.738474
Nuclear repulsion energy	174.994590

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	3313	2925	1.75	50.60	0.00	0.00
2	A₁	1475	1303	0.85	1.42	0.29	0.45
3	A₁	841	743	91.91	3.52	0.26	0.42
4	A₁	410	362	9.56	7.60	0.29	0.45
5	E	3490	3082	8.61	36.81	0.75	0.86
5	E	3490	3082	8.61	36.81	0.75	0.86
6	E	1753	1548	0.14	14.85	0.75	0.86
6	E	1753	1548	0.14	14.85	0.75	0.86
7	E	749	661	51.08	0.30	0.75	0.86
7	E	749	661	51.08	0.30	0.75	0.86
8	E	122	108	44.84	0.06	0.75	0.86
8	E	122	108	44.84	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.012
Mg2	0.000	0.000	-1.047
Br3	0.000	0.000	1.169
H4	0.000	1.013	-3.430
H5	0.877	-0.506	-3.430
H6	-0.877	-0.506	-3.430

	C1	Mg2	Br3	H4	H5	H6
C1		1.9647	4.1812	1.0958	1.0958	1.0958
Mg2	1.9647		2.2165	2.5895	2.5895	2.5895
Br3	4.1812	2.2165		4.7098	4.7098	4.7098
H4	1.0958	2.5895	4.7098		1.7542	1.7542
H5	1.0958	2.5895	4.7098	1.7542		1.7542
H6	1.0958	2.5895	4.7098	1.7542	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.447
Mg2	C1	H5	112.447	Mg2	C1	H6	112.447
H4	C1	H5	106.338	H4	C1	H6	106.338
H5	C1	H6	106.338

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.487
2	Mg	0.849
3	Br	-0.460
4	H	0.033
5	H	0.033
6	H	0.033

	x	y	z	Total
	0.000	0.000	-2.108	2.108
CHELPG
AIM
ESP

<r²>	174.730
(<r²>)^1/2	13.219

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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