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	hartrees
Energy at 0K	-2813.712555
Energy at 298.15K
HF Energy	-2813.712555
Nuclear repulsion energy	165.287822

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	2960	2960	19.72	228.00	0.00	0.00
2	A₁	1104	1104	2.03	110.48	0.23	0.37
3	A₁	589	589	75.26	13.87	0.15	0.26
4	A₁	290	290	14.74	31.67	0.13	0.23
5	E	3040	3040	9.51	115.72	0.75	0.86
5	E	3040	3040	9.51	115.20	0.75	0.86
6	E	1398	1398	0.01	0.51	0.75	0.86
6	E	1398	1398	0.01	0.39	0.74	0.85
7	E	572	572	62.34	8.28	0.75	0.86
7	E	572	572	62.34	7.81	0.75	0.86
8	E	98	98	22.53	1.92	0.75	0.86
8	E	98	98	22.53	1.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.121
Br3	0.000	0.000	1.242
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		2.0808	4.4432	1.0998	1.0998	1.0998
Mg2	2.0808		2.3623	2.6827	2.6827	2.6827
Br3	4.4432	2.3623		4.9488	4.9488	4.9488
H4	1.0998	2.6827	4.9488		1.7756	1.7756
H5	1.0998	2.6827	4.9488	1.7756		1.7756
H6	1.0998	2.6827	4.9488	1.7756	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.233
Mg2	C1	H5	111.233	Mg2	C1	H6	111.233
H4	C1	H5	107.653	H4	C1	H6	107.653
H5	C1	H6	107.653

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

using model chemistry: PBEPBE/daug-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	-0.703
2	Mg	0.367
3	Br	-0.813
4	H	0.383
5	H	0.383
6	H	0.383

	x	y	z	Total
	0.000	0.000	-2.196	2.196
CHELPG
AIM
ESP

<r²>	196.136
(<r²>)^1/2	14.005

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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