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	hartrees
Energy at 0K	-2812.268033
Energy at 298.15K
HF Energy	-2811.786328
Nuclear repulsion energy	165.816930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3028	2894	24.29
2	A₁	1176	1125	0.39
3	A₁	610	583	83.21
4	A₁	303	290	14.11
5	E	3106	2969	16.02
5	E	3106	2969	16.02
6	E	1473	1408	0.17
6	E	1473	1408	0.17
7	E	578	553	73.27
7	E	578	553	73.27
8	E	104	99	30.60
8	E	104	99	30.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.238
H4	0.000	1.017	-3.597
H5	0.881	-0.509	-3.597
H6	-0.881	-0.509	-3.597

	C1	Mg2	Br3	H4	H5	H6
C1		2.0829	4.4346	1.0933	1.0933	1.0933
Mg2	2.0829		2.3517	2.6840	2.6840	2.6840
Br3	4.4346	2.3517		4.9413	4.9413	4.9413
H4	1.0933	2.6840	4.9413		1.7618	1.7618
H5	1.0933	2.6840	4.9413	1.7618		1.7618
H6	1.0933	2.6840	4.9413	1.7618	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.510
Mg2	C1	H5	111.510	Mg2	C1	H6	111.510
H4	C1	H5	107.358	H4	C1	H6	107.358
H5	C1	H6	107.358

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

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

States and conformations

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