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	hartrees
Energy at 0K	-2814.525765
Energy at 298.15K
HF Energy	-2814.525765
Nuclear repulsion energy	165.804332

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	3047	2929	17.68	133.55	0.00	0.00
2	A₁	1137	1093	1.61	57.86	0.10	0.18
3	A₁	613	589	76.25	13.40	0.09	0.17
4	A₁	301	289	15.14	19.19	0.19	0.32
5	E	3143	3021	8.14	132.27	0.75	0.86
5	E	3143	3021	8.14	132.27	0.75	0.86
6	E	1423	1368	0.00	3.65	0.75	0.86
6	E	1423	1368	0.00	3.65	0.75	0.86
7	E	581	558	81.65	3.85	0.75	0.86
7	E	581	558	81.65	3.85	0.75	0.86
8	E	104	100	24.89	0.63	0.75	0.86
8	E	104	100	24.89	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.188
Mg2	0.000	0.000	-1.118
Br3	0.000	0.000	1.237
H4	0.000	1.025	-3.590
H5	0.887	-0.512	-3.590
H6	-0.887	-0.512	-3.590

	C1	Mg2	Br3	H4	H5	H6
C1		2.0704	4.4256	1.1006	1.1006	1.1006
Mg2	2.0704		2.3553	2.6763	2.6763	2.6763
Br3	4.4256	2.3553		4.9352	4.9352	4.9352
H4	1.1006	2.6763	4.9352		1.7745	1.7745
H5	1.1006	2.6763	4.9352	1.7745		1.7745
H6	1.1006	2.6763	4.9352	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.426
Mg2	C1	H5	111.426	Mg2	C1	H6	111.426
H4	C1	H5	107.448	H4	C1	H6	107.448
H5	C1	H6	107.448

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

using model chemistry: B1B95/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	-0.344
2	Mg	0.533
3	Br	-0.328
4	H	0.046
5	H	0.046
6	H	0.046

	x	y	z	Total
	0.000	0.000	-2.170	2.170
CHELPG
AIM
ESP

<r²>	194.521
(<r²>)^1/2	13.947

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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