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	hartrees
Energy at 0K	-2814.284390
Energy at 298.15K
HF Energy	-2814.284390
Nuclear repulsion energy	166.741130

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	3057	2920	15.31	155.53	0.00	0.00
2	A₁	1153	1101	0.65	80.66	0.24	0.38
3	A₁	623	595	79.85	13.39	0.14	0.25
4	A₁	305	291	15.75	19.91	0.18	0.31
5	E	3140	2999	6.60	107.01	0.75	0.86
5	E	3140	2999	6.67	107.79	0.75	0.86
6	E	1454	1389	0.01	1.13	0.75	0.86
6	E	1454	1389	0.01	1.12	0.75	0.86
7	E	585	559	70.36	3.31	0.75	0.86
7	E	585	559	70.30	3.26	0.75	0.86
8	E	99	95	26.74	1.07	0.75	0.86
8	E	99	94	26.74	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.174
Mg2	0.000	0.000	-1.111
Br3	0.000	0.000	1.231
H4	0.000	1.017	-3.567
H5	0.881	-0.509	-3.567
H6	-0.881	-0.509	-3.567

	C1	Mg2	Br3	H4	H5	H6
C1		2.0633	4.4049	1.0904	1.0904	1.0904
Mg2	2.0633		2.3416	2.6583	2.6583	2.6583
Br3	4.4049	2.3416		4.9043	4.9043	4.9043
H4	1.0904	2.6583	4.9043		1.7619	1.7619
H5	1.0904	2.6583	4.9043	1.7619		1.7619
H6	1.0904	2.6583	4.9043	1.7619	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.110
Mg2	C1	H5	111.110	Mg2	C1	H6	111.110
H4	C1	H5	107.784	H4	C1	H6	107.784
H5	C1	H6	107.784

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

using model chemistry: M06-2X/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	-0.534
2	Mg	0.526
3	Br	-0.341
4	H	0.116
5	H	0.116
6	H	0.116

	x	y	z	Total
	0.000	0.000	-2.231	2.231
CHELPG
AIM
ESP

	x	y	z
x	6.833	0.000	0.000
y	0.000	6.832	-0.001
z	0.000	-0.001	11.499

<r²>	193.010
(<r²>)^1/2	13.893

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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