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	hartrees
Energy at 0K	-2812.484928
Energy at 298.15K
HF Energy	-2811.791339
Nuclear repulsion energy	168.427159

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	3073	2939	11.91	196.81	0.00	0.00
2	A₁	1108	1059	1.37	84.15	0.20	0.34
3	A₁	653	625	88.30	7.21	0.16	0.27
4	A₁	311	297	14.54	18.84	0.11	0.20
5	E	3166	3028	8.55	93.47	0.75	0.86
5	E	3166	3028	8.55	93.47	0.75	0.86
6	E	1452	1389	0.02	0.22	0.75	0.86
6	E	1452	1389	0.02	0.22	0.75	0.86
7	E	467	447	76.64	7.72	0.75	0.86
7	E	467	447	76.64	7.72	0.75	0.86
8	E	102	97	26.71	1.40	0.75	0.86
8	E	102	97	26.71	1.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.126
Mg2	0.000	0.000	-1.107
Br3	0.000	0.000	1.218
H4	0.000	1.009	-3.530
H5	0.873	-0.504	-3.530
H6	-0.873	-0.504	-3.530

	C1	Mg2	Br3	H4	H5	H6
C1		2.0194	4.3444	1.0862	1.0862	1.0862
Mg2	2.0194		2.3249	2.6243	2.6243	2.6243
Br3	4.3444	2.3249		4.8537	4.8537	4.8537
H4	1.0862	2.6243	4.8537		1.7468	1.7468
H5	1.0862	2.6243	4.8537	1.7468		1.7468
H6	1.0862	2.6243	4.8537	1.7468	1.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.800
Mg2	C1	H5	111.800	Mg2	C1	H6	111.800
H4	C1	H5	107.046	H4	C1	H6	107.046
H5	C1	H6	107.046

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ

States and conformations

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