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	hartrees
Energy at 0K	-2813.739292
Energy at 298.15K
HF Energy	-2813.739292
Nuclear repulsion energy	165.294276

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	3030	3030	20.31	341.22	0.03	0.06
2	A₁	1033	1033	0.31	186.96	0.47	0.64
3	A₁	601	601	81.84	4.05	0.09	0.16
4	A₁	296	296	14.96	22.25	0.12	0.21
5	E	3129	3129	11.60	112.82	0.75	0.86
5	E	3129	3129	11.60	112.83	0.75	0.86
6	E	1412	1412	0.01	0.19	0.75	0.86
6	E	1412	1412	0.01	0.19	0.75	0.86
7	E	562	562	69.88	7.04	0.75	0.86
7	E	562	562	69.89	7.02	0.75	0.86
8	E	100	100	25.88	1.56	0.75	0.86
8	E	100	100	25.89	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.199
Mg2	0.000	0.000	-1.121
Br3	0.000	0.000	1.242
H4	0.000	1.025	-3.601
H5	0.887	-0.512	-3.601
H6	-0.887	-0.512	-3.601

	C1	Mg2	Br3	H4	H5	H6
C1		2.0776	4.4405	1.1009	1.1009	1.1009
Mg2	2.0776		2.3629	2.6833	2.6833	2.6833
Br3	4.4405	2.3629		4.9501	4.9501	4.9501
H4	1.1009	2.6833	4.9501		1.7749	1.7749
H5	1.1009	2.6833	4.9501	1.7749		1.7749
H6	1.1009	2.6833	4.9501	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.437
Mg2	C1	H5	111.437	Mg2	C1	H6	111.437
H4	C1	H5	107.436	H4	C1	H6	107.436
H5	C1	H6	107.436

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

using model chemistry: PBE1PBE/daug-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	1.189
2	Mg	-0.818
3	Br	0.060
4	H	-0.144
5	H	-0.144
6	H	-0.144

	x	y	z	Total
	0.000	0.000	-2.237	2.237
CHELPG
AIM
ESP

<r²>	196.063
(<r²>)^1/2	14.002

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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