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	hartrees
Energy at 0K	-21.733904
Energy at 298.15K
HF Energy	-21.733904
Nuclear repulsion energy	18.477089

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	3003	3003	32.16	167.45	0.00	0.00
2	A₁	1243	1243	5.72	47.39	0.08	0.15
3	A₁	608	608	55.01	33.62	0.16	0.28
4	A₁	281	281	16.98	10.81	0.16	0.28
5	E	3130	3130	13.14	130.46	0.75	0.86
5	E	3130	3130	13.23	130.34	0.75	0.86
6	E	1487	1487	2.22	8.12	0.75	0.86
6	E	1487	1487	2.21	8.14	0.75	0.86
7	E	669	669	106.90	3.47	0.75	0.86
7	E	668	668	106.85	3.51	0.75	0.86
8	E	113	113	28.43	0.04	0.75	0.86
8	E	113	113	28.40	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.232
Mg2	0.000	0.000	-1.158
Br3	0.000	0.000	1.262
H4	0.000	1.024	-3.631
H5	0.887	-0.512	-3.631
H6	-0.887	-0.512	-3.631

	C1	Mg2	Br3	H4	H5	H6
C1		2.0741	4.4947	1.0995	1.0995	1.0995
Mg2	2.0741		2.4206	2.6770	2.6770	2.6770
Br3	4.4947	2.4206		4.9999	4.9999	4.9999
H4	1.0995	2.6770	4.9999		1.7744	1.7744
H5	1.0995	2.6770	4.9999	1.7744		1.7744
H6	1.0995	2.6770	4.9999	1.7744	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.287
Mg2	C1	H5	111.287	Mg2	C1	H6	111.287
H4	C1	H5	107.596	H4	C1	H6	107.596
H5	C1	H6	107.596

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

using model chemistry: wB97X-D/CEP-121G

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	-1.061
2	Mg	0.775
3	Br	-0.303
4	H	0.196
5	H	0.196
6	H	0.196

	x	y	z	Total
	0.000	0.000	-3.090	3.090
CHELPG
AIM
ESP

<r²>	119.135
(<r²>)^1/2	10.915

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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