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	hartrees
Energy at 0K	-2812.050826
Energy at 298.15K
HF Energy	-2811.693336
Nuclear repulsion energy	164.041211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3011	2916	29.24
2	A₁	1157	1121	2.69
3	A₁	598	580	80.50
4	A₁	295	286	13.91
5	E	3096	2999	19.62
5	E	3096	2999	19.62
6	E	1435	1390	0.33
6	E	1435	1390	0.33
7	E	564	546	71.50
7	E	564	546	71.50
8	E	105	102	29.54
8	E	105	102	29.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.228
Mg2	0.000	0.000	-1.127
Br3	0.000	0.000	1.251
H4	0.000	1.029	-3.635
H5	0.892	-0.515	-3.635
H6	-0.892	-0.515	-3.635

	C1	Mg2	Br3	H4	H5	H6
C1		2.1008	4.4793	1.1069	1.1069	1.1069
Mg2	2.1008		2.3785	2.7105	2.7105	2.7105
Br3	4.4793	2.3785		4.9932	4.9932	4.9932
H4	1.1069	2.7105	4.9932		1.7831	1.7831
H5	1.1069	2.7105	4.9932	1.7831		1.7831
H6	1.1069	2.7105	4.9932	1.7831	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.553
Mg2	C1	H5	111.553	Mg2	C1	H6	111.553
H4	C1	H5	107.312	H4	C1	H6	107.312
H5	C1	H6	107.312

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

using model chemistry: QCISD/aug-cc-pVDZ

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

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