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	hartrees
Energy at 0K	-2812.676773
Energy at 298.15K
HF Energy	-2811.691118
Nuclear repulsion energy	166.667579

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	3074	2898	14.61	180.61	0.00	0.00
2	A₁	1164	1097	0.00	104.04	0.19	0.32
3	A₁	617	581	86.80	11.87	0.15	0.26
4	A₁	306	289	14.12	21.28	0.14	0.24
5	E	3167	2985	8.71	98.45	0.75	0.86
5	E	3167	2985	8.71	98.45	0.75	0.86
6	E	1470	1386	0.03	0.24	0.75	0.86
6	E	1470	1386	0.03	0.24	0.75	0.86
7	E	580	547	73.33	8.13	0.75	0.86
7	E	580	547	73.33	8.13	0.75	0.86
8	E	102	96	29.26	1.35	0.75	0.86
8	E	102	96	29.26	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.178
Mg2	0.000	0.000	-1.109
Br3	0.000	0.000	1.232
H4	0.000	1.014	-3.575
H5	0.879	-0.507	-3.575
H6	-0.879	-0.507	-3.575

	C1	Mg2	Br3	H4	H5	H6
C1		2.0685	4.4095	1.0893	1.0893	1.0893
Mg2	2.0685		2.3410	2.6659	2.6659	2.6659
Br3	4.4095	2.3410		4.9122	4.9122	4.9122
H4	1.0893	2.6659	4.9122		1.7570	1.7570
H5	1.0893	2.6659	4.9122	1.7570		1.7570
H6	1.0893	2.6659	4.9122	1.7570	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.364
Mg2	C1	H5	111.364	Mg2	C1	H6	111.364
H4	C1	H5	107.514	H4	C1	H6	107.514
H5	C1	H6	107.514

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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