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	hartrees
Energy at 0K	-2814.239511
Energy at 298.15K
HF Energy	-2814.239511
Nuclear repulsion energy	166.418484

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	3028	3028	24.29	158.10	0.00	0.00
2	A₁	1174	1174	0.18	90.43	0.20	0.34
3	A₁	609	609	89.77	12.68	0.16	0.28
4	A₁	301	301	14.90	20.10	0.12	0.22
5	E	3108	3108	12.90	107.01	0.75	0.86
5	E	3108	3108	12.92	107.06	0.75	0.86
6	E	1457	1457	0.00	0.20	0.75	0.86
6	E	1457	1457	0.00	0.20	0.75	0.86
7	E	584	584	75.93	7.52	0.75	0.86
7	E	584	584	75.97	7.54	0.75	0.86
8	E	100	100	29.97	1.26	0.75	0.86
8	E	100	100	29.96	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.179
Mg2	0.000	0.000	-1.112
Br3	0.000	0.000	1.233
H4	0.000	1.016	-3.582
H5	0.880	-0.508	-3.582
H6	-0.880	-0.508	-3.582

	C1	Mg2	Br3	H4	H5	H6
C1		2.0663	4.4121	1.0926	1.0926	1.0926
Mg2	2.0663		2.3458	2.6699	2.6699	2.6699
Br3	4.4121	2.3458		4.9210	4.9210	4.9210
H4	1.0926	2.6699	4.9210		1.7590	1.7590
H5	1.0926	2.6699	4.9210	1.7590		1.7590
H6	1.0926	2.6699	4.9210	1.7590	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.641
Mg2	C1	H5	111.641	Mg2	C1	H6	111.641
H4	C1	H5	107.217	H4	C1	H6	107.217
H5	C1	H6	107.217

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

using model chemistry: wB97X-D/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	-0.824
2	Mg	0.688
3	Br	-0.336
4	H	0.158
5	H	0.158
6	H	0.158

	x	y	z	Total
	0.000	0.000	-2.123	2.123
CHELPG
AIM
ESP

<r²>	193.887
(<r²>)^1/2	13.924

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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