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	hartrees
Energy at 0K	-2813.598885
Energy at 298.15K
HF Energy	-2813.492420
Nuclear repulsion energy	165.464272

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	2915	18.77	135.43	0.00	0.00
2	A₁	1154	1106	3.39	58.77	0.11	0.20
3	A₁	607	581	71.48	12.56	0.09	0.17
4	A₁	302	289	13.84	20.23	0.20	0.33
5	E	3132	3002	11.29	132.64	0.75	0.86
5	E	3132	3002	11.29	132.65	0.75	0.86
6	E	1442	1382	0.02	3.75	0.75	0.86
6	E	1442	1382	0.02	3.75	0.75	0.86
7	E	586	562	80.63	4.12	0.75	0.86
7	E	586	562	80.63	4.12	0.75	0.86
8	E	104	100	24.70	0.66	0.75	0.86
8	E	104	100	24.70	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.198
Mg2	0.000	0.000	-1.118
Br3	0.000	0.000	1.240
H4	0.000	1.027	-3.599
H5	0.890	-0.514	-3.599
H6	-0.890	-0.514	-3.599

	C1	Mg2	Br3	H4	H5	H6
C1		2.0805	4.4384	1.1029	1.1029	1.1029
Mg2	2.0805		2.3579	2.6858	2.6858	2.6858
Br3	4.4384	2.3579		4.9473	4.9473	4.9473
H4	1.1029	2.6858	4.9473		1.7795	1.7795
H5	1.1029	2.6858	4.9473	1.7795		1.7795
H6	1.1029	2.6858	4.9473	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.323
Mg2	C1	H5	111.323	Mg2	C1	H6	111.323
H4	C1	H5	107.558	H4	C1	H6	107.558
H5	C1	H6	107.558

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

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