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	hartrees
Energy at 0K	-2813.619594
Energy at 298.15K
HF Energy	-2813.619594
Nuclear repulsion energy	164.246454

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	2957	2957	21.67	222.91	0.00	0.01
2	A₁	1077	1077	3.93	112.98	0.19	0.32
3	A₁	581	581	75.60	12.73	0.19	0.32
4	A₁	286	286	14.59	32.13	0.13	0.24
5	E	3050	3050	10.93	118.81	0.75	0.86
5	E	3050	3050	10.93	118.83	0.75	0.86
6	E	1367	1367	0.03	0.21	0.75	0.86
6	E	1367	1367	0.03	0.21	0.75	0.86
7	E	546	546	62.75	7.48	0.75	0.86
7	E	546	546	62.76	7.44	0.75	0.86
8	E	95	95	21.90	1.96	0.75	0.86
8	E	95	95	21.90	1.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.219
Mg2	0.000	0.000	-1.129
Br3	0.000	0.000	1.249
H4	0.000	1.032	-3.622
H5	0.894	-0.516	-3.622
H6	-0.894	-0.516	-3.622

	C1	Mg2	Br3	H4	H5	H6
C1		2.0900	4.4685	1.1079	1.1079	1.1079
Mg2	2.0900		2.3785	2.6979	2.6979	2.6979
Br3	4.4685	2.3785		4.9794	4.9794	4.9794
H4	1.1079	2.6979	4.9794		1.7876	1.7876
H5	1.1079	2.6979	4.9794	1.7876		1.7876
H6	1.1079	2.6979	4.9794	1.7876	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.317
Mg2	C1	H5	111.317	Mg2	C1	H6	111.317
H4	C1	H5	107.564	H4	C1	H6	107.564
H5	C1	H6	107.564

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

using model chemistry: PBEPBE/daug-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	1.281
2	Mg	-0.883
3	Br	0.160
4	H	-0.186
5	H	-0.186
6	H	-0.186

	x	y	z	Total
	0.000	0.000	-2.272	2.272
CHELPG
AIM
ESP

<r²>	198.289
(<r²>)^1/2	14.082

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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