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	hartrees
Energy at 0K	-2813.830715
Energy at 298.15K
HF Energy	-2813.830715
Nuclear repulsion energy	166.319837

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	3033	3033	19.44	197.18	0.00	0.00
2	A₁	1146	1146	0.10	96.84	0.22	0.35
3	A₁	609	609	81.17	12.86	0.16	0.28
4	A₁	300	300	15.00	25.21	0.13	0.23
5	E	3116	3116	10.20	109.76	0.75	0.86
5	E	3116	3116	10.20	109.40	0.75	0.86
6	E	1441	1441	0.00	0.31	0.75	0.86
6	E	1441	1441	0.00	0.26	0.74	0.85
7	E	580	580	69.55	7.48	0.75	0.86
7	E	580	580	69.55	7.73	0.75	0.86
8	E	102	102	26.29	1.50	0.75	0.86
8	E	102	102	26.29	1.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.182
Mg2	0.000	0.000	-1.113
Br3	0.000	0.000	1.234
H4	0.000	1.018	-3.580
H5	0.882	-0.509	-3.580
H6	-0.882	-0.509	-3.580

	C1	Mg2	Br3	H4	H5	H6
C1		2.0688	4.4159	1.0932	1.0932	1.0932
Mg2	2.0688		2.3471	2.6689	2.6689	2.6689
Br3	4.4159	2.3471		4.9206	4.9206	4.9206
H4	1.0932	2.6689	4.9206		1.7633	1.7633
H5	1.0932	2.6689	4.9206	1.7633		1.7633
H6	1.0932	2.6689	4.9206	1.7633	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.366
Mg2	C1	H5	111.366	Mg2	C1	H6	111.366
H4	C1	H5	107.512	H4	C1	H6	107.512
H5	C1	H6	107.512

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

using model chemistry: PBE1PBE/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	-0.812
2	Mg	0.232
3	Br	-0.734
4	H	0.438
5	H	0.438
6	H	0.438

	x	y	z	Total
	0.000	0.000	-2.155	2.155
CHELPG
AIM
ESP

<r²>	193.982
(<r²>)^1/2	13.928

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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