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	hartrees
Energy at 0K	-2813.711125
Energy at 298.15K
HF Energy	-2813.711125
Nuclear repulsion energy	165.330417

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	2961	2941	17.19	168.19	0.00	0.00
2	A₁	1108	1100	2.56	85.28	0.14	0.25
3	A₁	591	587	73.12	12.69	0.10	0.19
4	A₁	291	289	14.34	25.92	0.17	0.30
5	E	3043	3022	10.02	121.04	0.75	0.86
5	E	3043	3022	10.02	121.02	0.75	0.86
6	E	1401	1391	0.01	0.74	0.75	0.86
6	E	1401	1391	0.01	0.74	0.75	0.86
7	E	574	570	66.46	5.21	0.75	0.86
7	E	574	570	66.46	5.21	0.75	0.86
8	E	98	97	22.07	0.98	0.75	0.86
8	E	98	97	22.07	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.201
Mg2	0.000	0.000	-1.120
Br3	0.000	0.000	1.241
H4	0.000	1.025	-3.600
H5	0.888	-0.513	-3.600
H6	-0.888	-0.513	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0810	4.4423	1.0998	1.0998	1.0998
Mg2	2.0810		2.3614	2.6830	2.6830	2.6830
Br3	4.4423	2.3614		4.9482	4.9482	4.9482
H4	1.0998	2.6830	4.9482		1.7755	1.7755
H5	1.0998	2.6830	4.9482	1.7755		1.7755
H6	1.0998	2.6830	4.9482	1.7755	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.243
Mg2	C1	H5	111.243	Mg2	C1	H6	111.243
H4	C1	H5	107.643	H4	C1	H6	107.643
H5	C1	H6	107.643

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

using model chemistry: PBEPBE/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	-0.485
2	Mg	0.540
3	Br	-0.357
4	H	0.101
5	H	0.101
6	H	0.101

	x	y	z	Total
	0.000	0.000	-2.225	2.225
CHELPG
AIM
ESP

<r²>	195.909
(<r²>)^1/2	13.997

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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