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	hartrees
Energy at 0K	-2814.328223
Energy at 298.15K
HF Energy	-2814.328223
Nuclear repulsion energy	166.250867

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	3034	2901	23.04	147.20	0.00	0.00
2	A₁	1176	1124	0.00	72.61	0.17	0.29
3	A₁	605	579	88.26	11.88	0.12	0.21
4	A₁	300	287	14.80	16.93	0.16	0.28
5	E	3114	2977	13.36	117.84	0.75	0.86
5	E	3114	2977	13.38	118.12	0.75	0.86
6	E	1458	1394	0.00	0.83	0.75	0.86
6	E	1458	1394	0.00	0.83	0.75	0.86
7	E	587	561	78.95	5.67	0.75	0.86
7	E	587	561	78.91	5.68	0.75	0.86
8	E	100	96	29.58	0.74	0.75	0.86
8	E	100	96	29.57	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.182
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.235
H4	0.000	1.015	-3.585
H5	0.879	-0.508	-3.585
H6	-0.879	-0.508	-3.585

	C1	Mg2	Br3	H4	H5	H6
C1		2.0683	4.4169	1.0922	1.0922	1.0922
Mg2	2.0683		2.3486	2.6712	2.6712	2.6712
Br3	4.4169	2.3486		4.9251	4.9251	4.9251
H4	1.0922	2.6712	4.9251		1.7587	1.7587
H5	1.0922	2.6712	4.9251	1.7587		1.7587
H6	1.0922	2.6712	4.9251	1.7587	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.618
Mg2	C1	H5	111.618	Mg2	C1	H6	111.618
H4	C1	H5	107.242	H4	C1	H6	107.242
H5	C1	H6	107.241

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

using model chemistry: wB97X-D/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	-0.510
2	Mg	0.603
3	Br	-0.385
4	H	0.097
5	H	0.097
6	H	0.097

	x	y	z	Total
	0.000	0.000	-2.158	2.158
CHELPG
AIM
ESP

<r²>	194.167
(<r²>)^1/2	13.934

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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