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	hartrees
Energy at 0K	-2783.087294
Energy at 298.15K
HF Energy	-2783.087294
Nuclear repulsion energy	174.695908

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	3285	2908	2.17	50.85	0.00	0.00
2	A₁	1467	1298	0.68	1.40	0.31	0.47
3	A₁	834	738	91.25	3.54	0.26	0.42
4	A₁	406	360	9.42	7.85	0.29	0.45
5	E	3460	3062	9.43	37.13	0.75	0.86
5	E	3460	3062	9.43	37.14	0.75	0.86
6	E	1744	1543	0.12	14.96	0.75	0.86
6	E	1744	1543	0.12	14.96	0.75	0.86
7	E	745	659	50.23	0.29	0.75	0.86
7	E	745	659	50.23	0.29	0.75	0.86
8	E	122	108	44.43	0.07	0.75	0.86
8	E	122	108	44.43	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.017
Mg2	0.000	0.000	-1.049
Br3	0.000	0.000	1.171
H4	0.000	1.014	-3.437
H5	0.878	-0.507	-3.437
H6	-0.878	-0.507	-3.437

	C1	Mg2	Br3	H4	H5	H6
C1		1.9686	4.1887	1.0977	1.0977	1.0977
Mg2	1.9686		2.2200	2.5947	2.5947	2.5947
Br3	4.1887	2.2200		4.7186	4.7186	4.7186
H4	1.0977	2.5947	4.7186		1.7569	1.7569
H5	1.0977	2.5947	4.7186	1.7569		1.7569
H6	1.0977	2.5947	4.7186	1.7569	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.474
Mg2	C1	H5	112.474	Mg2	C1	H6	112.474
H4	C1	H5	106.309	H4	C1	H6	106.309
H5	C1	H6	106.309

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

using model chemistry: B3PW91/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	-0.484
2	Mg	0.847
3	Br	-0.457
4	H	0.032
5	H	0.032
6	H	0.032

	x	y	z	Total
	0.000	0.000	-2.077	2.077
CHELPG
AIM
ESP

<r²>	175.294
(<r²>)^1/2	13.240

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

using model chemistry: B3PW91/STO-3G

States and conformations

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