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	hartrees
Energy at 0K	-2812.360220
Energy at 298.15K
HF Energy	-2811.786121
Nuclear repulsion energy	167.393009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2908	22.83
2	A₁	1174	1117	0.03
3	A₁	629	599	83.87
4	A₁	313	297	13.23
5	E	3110	2958	15.16
5	E	3110	2958	15.16
6	E	1480	1407	0.10
6	E	1480	1407	0.10
7	E	564	536	74.16
7	E	564	536	74.16
8	E	118	112	29.23
8	E	118	112	29.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.166
Mg2	0.000	0.000	-1.101
Br3	0.000	0.000	1.226
H4	0.000	1.014	-3.567
H5	0.878	-0.507	-3.567
H6	-0.878	-0.507	-3.567

	C1	Mg2	Br3	H4	H5	H6
C1		2.0655	4.3924	1.0899	1.0899	1.0899
Mg2	2.0655		2.3269	2.6661	2.6661	2.6661
Br3	4.3924	2.3269		4.8988	4.8988	4.8988
H4	1.0899	2.6661	4.8988		1.7559	1.7559
H5	1.0899	2.6661	4.8988	1.7559		1.7559
H6	1.0899	2.6661	4.8988	1.7559	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.550
Mg2	C1	H5	111.550	Mg2	C1	H6	111.550
H4	C1	H5	107.315	H4	C1	H6	107.315
H5	C1	H6	107.315

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

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