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	hartrees
Energy at 0K	-2811.802685
Energy at 298.15K
HF Energy	-2811.802685
Nuclear repulsion energy	165.818393

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	3025	2917	32.24	152.34	0.00	0.00
2	A₁	1175	1133	0.53	127.49	0.15	0.26
3	A₁	604	582	77.65	13.42	0.17	0.29
4	A₁	296	286	16.59	26.09	0.17	0.30
5	E	3107	2996	12.61	129.12	0.75	0.86
5	E	3107	2996	12.61	129.12	0.75	0.86
6	E	1462	1410	0.34	1.06	0.75	0.86
6	E	1462	1410	0.34	1.06	0.75	0.86
7	E	616	594	73.31	5.16	0.75	0.86
7	E	616	594	73.31	5.16	0.75	0.86
8	E	155	150	24.68	1.13	0.75	0.86
8	E	155	150	24.68	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.194
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.238
H4	0.000	1.022	-3.591
H5	0.885	-0.511	-3.591
H6	-0.885	-0.511	-3.591

	C1	Mg2	Br3	H4	H5	H6
C1		2.0785	4.4315	1.0964	1.0964	1.0964
Mg2	2.0785		2.3530	2.6784	2.6784	2.6784
Br3	4.4315	2.3530		4.9358	4.9358	4.9358
H4	1.0964	2.6784	4.9358		1.7698	1.7698
H5	1.0964	2.6784	4.9358	1.7698		1.7698
H6	1.0964	2.6784	4.9358	1.7698	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.251
Mg2	C1	H5	111.251	Mg2	C1	H6	111.251
H4	C1	H5	107.634	H4	C1	H6	107.634
H5	C1	H6	107.634

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

using model chemistry: B3LYP/6-31+G**

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	-0.837
2	Mg	0.787
3	Br	-0.410
4	H	0.154
5	H	0.154
6	H	0.154

	x	y	z	Total
	0.000	0.000	-2.223	2.223
CHELPG
AIM
ESP

<r²>	195.344
(<r²>)^1/2	13.977

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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