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	hartrees
Energy at 0K	-2813.618683
Energy at 298.15K
HF Energy	-2813.618683
Nuclear repulsion energy	164.158872

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	2959	2941	20.21	216.51	0.00	0.00
2	A₁	1078	1072	3.73	116.63	0.18	0.31
3	A₁	580	576	76.56	12.58	0.16	0.27
4	A₁	286	284	14.49	31.04	0.15	0.26
5	E	3053	3034	9.84	114.78	0.75	0.86
5	E	3053	3034	9.84	114.85	0.75	0.86
6	E	1364	1356	0.03	0.15	0.75	0.86
6	E	1364	1356	0.03	0.15	0.75	0.86
7	E	550	547	62.84	7.46	0.75	0.86
7	E	550	547	62.84	7.48	0.75	0.86
8	E	98	97	21.55	1.68	0.75	0.86
8	E	98	97	21.55	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.221
Mg2	0.000	0.000	-1.130
Br3	0.000	0.000	1.250
H4	0.000	1.032	-3.623
H5	0.894	-0.516	-3.623
H6	-0.894	-0.516	-3.623

	C1	Mg2	Br3	H4	H5	H6
C1		2.0906	4.4707	1.1080	1.1080	1.1080
Mg2	2.0906		2.3802	2.6983	2.6983	2.6983
Br3	4.4707	2.3802		4.9813	4.9813	4.9813
H4	1.1080	2.6983	4.9813		1.7880	1.7880
H5	1.1080	2.6983	4.9813	1.7880		1.7880
H6	1.1080	2.6983	4.9813	1.7880	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.299
Mg2	C1	H5	111.299	Mg2	C1	H6	111.299
H4	C1	H5	107.583	H4	C1	H6	107.583
H5	C1	H6	107.583

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

using model chemistry: PBEPBEultrafine/aug-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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Number	Element	Mulliken
1	C	0.399
2	Mg	0.559
3	Br	-0.257
4	H	-0.233
5	H	-0.233
6	H	-0.233

	x	y	z	Total
	0.000	0.000	-2.274	2.274
CHELPG
AIM
ESP

<r²>	198.438
(<r²>)^1/2	14.087

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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