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	hartrees
Energy at 0K	-2814.415301
Energy at 298.15K
HF Energy	-2814.415301
Nuclear repulsion energy	166.320756

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	3041	3041	18.77	149.90	0.00	0.00
2	A₁	1155	1155	0.08	87.46	0.16	0.27
3	A₁	609	609	81.63	13.24	0.11	0.21
4	A₁	300	300	14.72	21.86	0.16	0.27
5	E	3124	3124	10.48	111.48	0.75	0.86
5	E	3124	3124	10.48	111.55	0.75	0.86
6	E	1448	1448	0.00	1.05	0.75	0.86
6	E	1448	1448	0.00	1.05	0.75	0.86
7	E	582	582	74.39	4.19	0.75	0.86
7	E	582	582	74.39	4.19	0.75	0.86
8	E	102	102	26.38	1.01	0.75	0.86
8	E	102	102	26.38	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.182
Mg2	0.000	0.000	-1.113
Br3	0.000	0.000	1.234
H4	0.000	1.016	-3.580
H5	0.880	-0.508	-3.580
H6	-0.880	-0.508	-3.580

	C1	Mg2	Br3	H4	H5	H6
C1		2.0687	4.4161	1.0918	1.0918	1.0918
Mg2	2.0687		2.3474	2.6684	2.6684	2.6684
Br3	4.4161	2.3474		4.9207	4.9207	4.9207
H4	1.0918	2.6684	4.9207		1.7605	1.7605
H5	1.0918	2.6684	4.9207	1.7605		1.7605
H6	1.0918	2.6684	4.9207	1.7605	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.409
Mg2	C1	H5	111.409	Mg2	C1	H6	111.409
H4	C1	H5	107.466	H4	C1	H6	107.466
H5	C1	H6	107.466

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.654
2	Mg	0.768
3	Br	-0.470
4	H	0.119
5	H	0.119
6	H	0.119

	x	y	z	Total
	0.000	0.000	-2.130	2.130
CHELPG
AIM
ESP

<r²>	193.919
(<r²>)^1/2	13.925

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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