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	hartrees
Energy at 0K	-2813.728967
Energy at 298.15K
HF Energy	-2813.728967
Nuclear repulsion energy	165.521047

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	3038	2923	17.05	135.24	0.00	0.00
2	A₁	1135	1091	1.38	59.97	0.10	0.18
3	A₁	606	583	73.58	13.12	0.09	0.16
4	A₁	299	288	14.61	19.43	0.19	0.32
5	E	3137	3017	7.40	132.59	0.75	0.86
5	E	3137	3017	7.40	132.61	0.75	0.86
6	E	1421	1367	0.01	3.42	0.75	0.86
6	E	1421	1367	0.01	3.42	0.75	0.86
7	E	582	560	83.63	4.22	0.75	0.86
7	E	582	560	83.63	4.22	0.75	0.86
8	E	103	99	24.62	0.62	0.75	0.86
8	E	103	99	24.62	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.194
Mg2	0.000	0.000	-1.119
Br3	0.000	0.000	1.240
H4	0.000	1.027	-3.596
H5	0.890	-0.514	-3.596
H6	-0.890	-0.514	-3.596

	C1	Mg2	Br3	H4	H5	H6
C1		2.0748	4.4337	1.1031	1.1031	1.1031
Mg2	2.0748		2.3589	2.6810	2.6810	2.6810
Br3	4.4337	2.3589		4.9432	4.9432	4.9432
H4	1.1031	2.6810	4.9432		1.7796	1.7796
H5	1.1031	2.6810	4.9432	1.7796		1.7796
H6	1.1031	2.6810	4.9432	1.7796	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.348
Mg2	C1	H5	111.348	Mg2	C1	H6	111.348
H4	C1	H5	107.531	H4	C1	H6	107.531
H5	C1	H6	107.531

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.382
2	Mg	0.532
3	Br	-0.327
4	H	0.059
5	H	0.059
6	H	0.059

	x	y	z	Total
	0.000	0.000	-2.187	2.187
CHELPG
AIM
ESP

	x	y	z
x	6.081	0.000	0.000
y	0.000	6.081	-0.000
z	0.000	-0.000	10.768

<r²>	195.161
(<r²>)^1/2	13.970

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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