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	hartrees
Energy at 0K	-2782.915783
Energy at 298.15K
HF Energy	-2782.915783
Nuclear repulsion energy	173.511172

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	3158	2922	4.84	54.83	0.00	0.00
2	A₁	1419	1313	0.07	1.42	0.34	0.51
3	A₁	801	741	85.38	3.64	0.25	0.40
4	A₁	392	363	8.18	10.30	0.29	0.44
5	E	3321	3072	14.49	39.88	0.75	0.86
5	E	3321	3072	14.49	39.88	0.75	0.86
6	E	1697	1570	0.03	15.62	0.75	0.86
6	E	1697	1570	0.03	15.62	0.75	0.86
7	E	725	671	43.24	0.29	0.75	0.86
7	E	725	671	43.24	0.29	0.75	0.86
8	E	117	108	38.55	0.08	0.75	0.86
8	E	117	108	38.55	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.042
Mg2	0.000	0.000	-1.053
Br3	0.000	0.000	1.179
H4	0.000	1.024	-3.464
H5	0.887	-0.512	-3.464
H6	-0.887	-0.512	-3.464

	C1	Mg2	Br3	H4	H5	H6
C1		1.9888	4.2208	1.1078	1.1078	1.1078
Mg2	1.9888		2.2320	2.6200	2.6200	2.6200
Br3	4.2208	2.2320		4.7553	4.7553	4.7553
H4	1.1078	2.6200	4.7553		1.7734	1.7734
H5	1.1078	2.6200	4.7553	1.7734		1.7734
H6	1.1078	2.6200	4.7553	1.7734	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.445
Mg2	C1	H5	112.445	Mg2	C1	H6	112.445
H4	C1	H5	106.341	H4	C1	H6	106.341
H5	C1	H6	106.341

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

using model chemistry: BLYP/STO-3G

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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Number	Element	Mulliken
1	C	-0.453
2	Mg	0.801
3	Br	-0.425
4	H	0.026
5	H	0.026
6	H	0.026

	x	y	z	Total
	0.000	0.000	-1.844	1.844
CHELPG
AIM
ESP

<r²>	177.556
(<r²>)^1/2	13.325

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

using model chemistry: BLYP/STO-3G

States and conformations

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