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	hartrees
Energy at 0K	-2812.315140
Energy at 298.15K
HF Energy	-2811.785367
Nuclear repulsion energy	167.549859

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	3082	2926	11.75	154.92	0.00	0.00
2	A₁	1165	1106	0.00	75.99	0.16	0.27
3	A₁	637	604	84.71	9.47	0.10	0.18
4	A₁	316	300	13.07	16.89	0.17	0.29
5	E	3158	2998	9.33	104.46	0.75	0.86
5	E	3158	2998	9.33	104.46	0.75	0.86
6	E	1470	1396	0.05	0.85	0.75	0.86
6	E	1470	1396	0.05	0.85	0.75	0.86
7	E	568	539	75.24	5.78	0.75	0.86
7	E	568	539	75.24	5.78	0.75	0.86
8	E	116	110	29.12	0.74	0.75	0.86
8	E	116	110	29.12	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.163
Mg2	0.000	0.000	-1.101
Br3	0.000	0.000	1.225
H4	0.000	1.012	-3.560
H5	0.876	-0.506	-3.560
H6	-0.876	-0.506	-3.560

	C1	Mg2	Br3	H4	H5	H6
C1		2.0621	4.3881	1.0867	1.0867	1.0867
Mg2	2.0621		2.3260	2.6591	2.6591	2.6591
Br3	4.3881	2.3260		4.8909	4.8909	4.8909
H4	1.0867	2.6591	4.8909		1.7520	1.7520
H5	1.0867	2.6591	4.8909	1.7520		1.7520
H6	1.0867	2.6591	4.8909	1.7520	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.432
Mg2	C1	H5	111.432	Mg2	C1	H6	111.432
H4	C1	H5	107.441	H4	C1	H6	107.441
H5	C1	H6	107.441

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

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