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	hartrees
Energy at 0K	-2813.726124
Energy at 298.15K
HF Energy	-2813.726124
Nuclear repulsion energy	165.752122

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	2910	24.59	126.62	0.00	0.00
2	A₁	1194	1146	0.02	85.37	0.10	0.18
3	A₁	609	584	79.63	13.16	0.10	0.18
4	A₁	300	287	16.15	19.84	0.20	0.33
5	E	3113	2988	14.53	132.26	0.75	0.86
5	E	3113	2988	14.53	132.28	0.75	0.86
6	E	1474	1414	0.43	2.19	0.75	0.86
6	E	1474	1414	0.43	2.19	0.75	0.86
7	E	604	580	83.78	3.97	0.75	0.86
7	E	604	580	83.78	3.97	0.75	0.86
8	E	109	105	27.34	0.47	0.75	0.86
8	E	109	105	27.34	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.192
Mg2	0.000	0.000	-1.116
Br3	0.000	0.000	1.239
H4	0.000	1.016	-3.600
H5	0.880	-0.508	-3.600
H6	-0.880	-0.508	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0757	4.4307	1.0951	1.0951	1.0951
Mg2	2.0757		2.3550	2.6833	2.6833	2.6833
Br3	4.4307	2.3550		4.9439	4.9439	4.9439
H4	1.0951	2.6833	4.9439		1.7605	1.7605
H5	1.0951	2.6833	4.9439	1.7605		1.7605
H6	1.0951	2.6833	4.9439	1.7605	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.852
Mg2	C1	H5	111.852	Mg2	C1	H6	111.852
H4	C1	H5	106.989	H4	C1	H6	106.989
H5	C1	H6	106.989

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

using model chemistry: HSEh1PBE/6-311G*

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	-1.088
2	Mg	0.745
3	Br	-0.387
4	H	0.243
5	H	0.243
6	H	0.243

	x	y	z	Total
	0.000	0.000	-2.287	2.287
CHELPG
AIM
ESP

	x	y	z
x	6.151	0.000	0.000
y	0.000	6.151	-0.000
z	0.000	-0.000	11.161

<r²>	195.245
(<r²>)^1/2	13.973

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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