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	hartrees
Energy at 0K	-2809.206242
Energy at 298.15K
HF Energy	-2809.039985
Nuclear repulsion energy	162.759473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2990	2881	31.54
2	A₁	1269	1223	2.44
3	A₁	600	578	38.16
4	A₁	294	283	11.77
5	E	3075	2963	22.91
5	E	3075	2963	22.91
6	E	1507	1452	0.12
6	E	1507	1452	0.12
7	E	658	634	106.02
7	E	658	634	106.02
8	E	128	124	27.14
8	E	128	124	27.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.247
Mg2	0.000	0.000	-1.145
Br3	0.000	0.000	1.262
H4	0.000	1.031	-3.644
H5	0.893	-0.516	-3.644
H6	-0.893	-0.516	-3.644

	C1	Mg2	Br3	H4	H5	H6
C1		2.1016	4.5085	1.1051	1.1051	1.1051
Mg2	2.1016		2.4069	2.7028	2.7028	2.7028
Br3	4.5085	2.4069		5.0124	5.0124	5.0124
H4	1.1051	2.7028	5.0124		1.7865	1.7865
H5	1.1051	2.7028	5.0124	1.7865		1.7865
H6	1.1051	2.7028	5.0124	1.7865	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.033
Mg2	C1	H5	111.033	Mg2	C1	H6	111.033
H4	C1	H5	107.865	H4	C1	H6	107.865
H5	C1	H6	107.866

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

using model chemistry: QCISD/6-31G

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/6-31G

States and conformations

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