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	hartrees
Energy at 0K	-2813.742895
Energy at 298.15K
HF Energy	-2813.742895
Nuclear repulsion energy	166.447787

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	19.90	173.29	0.00	0.00
2	A₁	1148	1148	0.03	99.17	0.19	0.32
3	A₁	609	609	81.95	12.82	0.16	0.28
4	A₁	301	301	14.82	23.83	0.14	0.25
5	E	3117	3117	10.57	108.50	0.75	0.86
5	E	3117	3117	10.57	108.51	0.75	0.86
6	E	1443	1443	0.00	0.19	0.75	0.86
6	E	1443	1443	0.00	0.19	0.75	0.86
7	E	579	579	70.32	7.63	0.75	0.86
7	E	579	579	70.32	7.63	0.75	0.86
8	E	101	101	26.66	1.37	0.75	0.86
8	E	101	101	26.66	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.180
Mg2	0.000	0.000	-1.112
Br3	0.000	0.000	1.233
H4	0.000	1.018	-3.578
H5	0.882	-0.509	-3.578
H6	-0.882	-0.509	-3.578

	C1	Mg2	Br3	H4	H5	H6
C1		2.0682	4.4129	1.0931	1.0931	1.0931
Mg2	2.0682		2.3447	2.6683	2.6683	2.6683
Br3	4.4129	2.3447		4.9177	4.9177	4.9177
H4	1.0931	2.6683	4.9177		1.7631	1.7631
H5	1.0931	2.6683	4.9177	1.7631		1.7631
H6	1.0931	2.6683	4.9177	1.7631	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.370
Mg2	C1	H5	111.370	Mg2	C1	H6	111.370
H4	C1	H5	107.508	H4	C1	H6	107.508
H5	C1	H6	107.508

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.821
2	Mg	0.785
3	Br	-0.352
4	H	0.129
5	H	0.129
6	H	0.129

	x	y	z	Total
	0.000	0.000	-2.161	2.161
CHELPG
AIM
ESP

<r²>	193.731
(<r²>)^1/2	13.919

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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