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	hartrees
Energy at 0K	-2812.023897
Energy at 298.15K
HF Energy	-2811.694228
Nuclear repulsion energy	164.208611

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	3042	3042	18.44	210.13	0.00	0.00
2	A₁	1138	1138	1.07	103.70	0.20	0.33
3	A₁	604	604	84.64	12.54	0.17	0.30
4	A₁	296	296	14.26	23.79	0.12	0.22
5	E	3140	3140	13.51	105.13	0.75	0.86
5	E	3140	3140	13.51	105.13	0.75	0.86
6	E	1433	1433	0.23	0.25	0.75	0.86
6	E	1433	1433	0.23	0.25	0.75	0.86
7	E	570	570	71.56	8.02	0.75	0.86
7	E	570	570	71.56	8.02	0.75	0.86
8	E	104	104	30.07	1.53	0.75	0.86
8	E	104	104	30.07	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.225
Mg2	0.000	0.000	-1.127
Br3	0.000	0.000	1.250
H4	0.000	1.027	-3.629
H5	0.890	-0.514	-3.629
H6	-0.890	-0.514	-3.629

	C1	Mg2	Br3	H4	H5	H6
C1		2.0984	4.4751	1.1040	1.1040	1.1040
Mg2	2.0984		2.3767	2.7054	2.7054	2.7054
Br3	4.4751	2.3767		4.9864	4.9864	4.9864
H4	1.1040	2.7054	4.9864		1.7794	1.7794
H5	1.1040	2.7054	4.9864	1.7794		1.7794
H6	1.1040	2.7054	4.9864	1.7794	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.486
Mg2	C1	H5	111.486	Mg2	C1	H6	111.486
H4	C1	H5	107.384	H4	C1	H6	107.384
H5	C1	H6	107.384

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

using model chemistry: MP2/daug-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: MP2/daug-cc-pVDZ

States and conformations

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