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	hartrees
Energy at 0K	-2781.109722
Energy at 298.15K
HF Energy	-2781.041774
Nuclear repulsion energy	174.848315

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	3323	2897	3.16	43.59	0.01	0.02
2	A₁	1538	1341	0.69	1.74	0.02	0.05
3	A₁	868	757	90.97	17.52	0.31	0.47
4	A₁	419	365	9.05	0.27	0.50	0.66
5	E	3500	3052	14.44	36.07	0.75	0.86
5	E	3500	3052	14.44	36.07	0.75	0.86
6	E	1795	1565	0.12	15.37	0.75	0.86
6	E	1795	1565	0.12	15.37	0.75	0.86
7	E	763	666	44.97	0.38	0.75	0.86
7	E	763	666	44.97	0.38	0.75	0.86
8	E	127	111	51.19	0.05	0.75	0.86
8	E	127	111	51.19	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.011
Mg2	0.000	0.000	-1.048
Br3	0.000	0.000	1.170
H4	0.000	1.017	-3.437
H5	0.881	-0.508	-3.437
H6	-0.881	-0.508	-3.437

	C1	Mg2	Br3	H4	H5	H6
C1		1.9636	4.1814	1.1024	1.1024	1.1024
Mg2	1.9636		2.2178	2.5967	2.5967	2.5967
Br3	4.1814	2.2178		4.7181	4.7181	4.7181
H4	1.1024	2.5967	4.7181		1.7613	1.7613
H5	1.1024	2.5967	4.7181	1.7613		1.7613
H6	1.1024	2.5967	4.7181	1.7613	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.718
Mg2	C1	H5	112.718	Mg2	C1	H6	112.718
H4	C1	H5	106.038	H4	C1	H6	106.038
H5	C1	H6	106.038

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

using model chemistry: MP2/STO-3G

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: MP2/STO-3G

States and conformations

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