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	hartrees
Energy at 0K	-2813.830509
Energy at 298.15K
HF Energy	-2813.830509
Nuclear repulsion energy	166.311312

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	3033	2916	19.38	186.71	0.00	0.00
2	A₁	1145	1101	0.10	98.40	0.20	0.33
3	A₁	609	586	81.33	12.62	0.17	0.30
4	A₁	300	289	15.04	24.88	0.13	0.24
5	E	3116	2997	10.19	108.56	0.75	0.86
5	E	3116	2997	10.19	108.59	0.75	0.86
6	E	1441	1385	0.00	0.18	0.75	0.86
6	E	1441	1385	0.00	0.17	0.75	0.86
7	E	580	558	69.51	7.34	0.75	0.86
7	E	580	558	69.51	7.25	0.75	0.86
8	E	101	97	26.25	1.50	0.75	0.86
8	E	101	97	26.25	1.49	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	1.018	-3.580
H5	0.882	-0.509	-3.580
H6	-0.882	-0.509	-3.580

	C1	Mg2	Br3	H4	H5	H6
C1		2.0689	4.4161	1.0932	1.0932	1.0932
Mg2	2.0689		2.3472	2.6689	2.6689	2.6689
Br3	4.4161	2.3472		4.9207	4.9207	4.9207
H4	1.0932	2.6689	4.9207		1.7635	1.7635
H5	1.0932	2.6689	4.9207	1.7635		1.7635
H6	1.0932	2.6689	4.9207	1.7635	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.357
Mg2	C1	H5	111.357	Mg2	C1	H6	111.357
H4	C1	H5	107.521	H4	C1	H6	107.521
H5	C1	H6	107.521

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

using model chemistry: PBE1PBE/aug-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	-0.927
2	Mg	0.663
3	Br	-0.427
4	H	0.230
5	H	0.230
6	H	0.230

	x	y	z	Total
	0.000	0.000	-2.154	2.154
CHELPG
AIM
ESP

<r²>	193.997
(<r²>)^1/2	13.928

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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