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	hartrees
Energy at 0K	-2811.338766
Energy at 298.15K
HF Energy	-2811.189479
Nuclear repulsion energy	167.344333

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	3056	3056	10.89	108.68	0.00	0.00
2	A₁	1180	1180	3.78	51.63	0.13	0.23
3	A₁	619	619	69.59	9.41	0.08	0.15
4	A₁	310	310	11.53	20.45	0.15	0.27
5	E	3138	3138	11.22	110.46	0.75	0.86
5	E	3138	3138	11.22	110.46	0.75	0.86
6	E	1474	1474	0.46	2.98	0.75	0.86
6	E	1474	1474	0.46	2.98	0.75	0.86
7	E	586	586	85.61	2.09	0.75	0.86
7	E	586	586	85.61	2.09	0.75	0.86
8	E	123	123	22.15	0.80	0.75	0.86
8	E	123	123	22.15	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.168
Mg2	0.000	0.000	-1.100
Br3	0.000	0.000	1.226
H4	0.000	1.016	-3.570
H5	0.880	-0.508	-3.570
H6	-0.880	-0.508	-3.570

	C1	Mg2	Br3	H4	H5	H6
C1		2.0682	4.3942	1.0930	1.0930	1.0930
Mg2	2.0682		2.3260	2.6712	2.6712	2.6712
Br3	4.3942	2.3260		4.9028	4.9028	4.9028
H4	1.0930	2.6712	4.9028		1.7605	1.7605
H5	1.0930	2.6712	4.9028	1.7605		1.7605
H6	1.0930	2.6712	4.9028	1.7605	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.580
Mg2	C1	H5	111.580	Mg2	C1	H6	111.580
H4	C1	H5	107.283	H4	C1	H6	107.283
H5	C1	H6	107.283

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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