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	hartrees
Energy at 0K	-2813.701991
Energy at 298.15K
HF Energy	-2813.524560
Nuclear repulsion energy	164.931599

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	3051	3051	26.98	166.13	0.00	0.01
2	A₁	1205	1205	0.17	82.90	0.31	0.47
3	A₁	594	594	70.43	16.84	0.20	0.34
4	A₁	291	291	17.37	22.13	0.28	0.44
5	E	3131	3131	14.91	125.49	0.75	0.86
5	E	3131	3131	14.91	125.49	0.75	0.86
6	E	1461	1461	1.54	10.93	0.75	0.86
6	E	1461	1461	1.54	10.93	0.75	0.86
7	E	618	618	76.96	0.33	0.75	0.86
7	E	618	618	76.96	0.33	0.75	0.86
8	E	102	102	34.15	0.53	0.75	0.86
8	E	102	102	34.14	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.208
Mg2	0.000	0.000	-1.126
Br3	0.000	0.000	1.245
H4	0.000	1.015	-3.608
H5	0.879	-0.508	-3.608
H6	-0.879	-0.508	-3.608

	C1	Mg2	Br3	H4	H5	H6
C1		2.0817	4.4530	1.0910	1.0910	1.0910
Mg2	2.0817		2.3713	2.6811	2.6811	2.6811
Br3	4.4530	2.3713		4.9578	4.9578	4.9578
H4	1.0910	2.6811	4.9578		1.7582	1.7582
H5	1.0910	2.6811	4.9578	1.7582		1.7582
H6	1.0910	2.6811	4.9578	1.7582	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.497
Mg2	C1	H5	111.497	Mg2	C1	H6	111.497
H4	C1	H5	107.371	H4	C1	H6	107.371
H5	C1	H6	107.371

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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=FULLultrafine/TZVP

States and conformations

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