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	hartrees
Energy at 0K	-2800.443576
Energy at 298.15K
HF Energy	-2800.443576
Nuclear repulsion energy	162.754693

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	2955	2939	15.74	109.66	0.01	0.01
2	A₁	1214	1207	2.28	54.33	0.02	0.03
3	A₁	604	601	36.60	14.87	0.04	0.07
4	A₁	287	286	9.02	25.51	0.19	0.32
5	E	3028	3011	11.96	127.15	0.75	0.86
5	E	3028	3011	11.96	127.15	0.75	0.86
6	E	1503	1495	0.02	6.95	0.75	0.86
6	E	1503	1495	0.02	6.95	0.75	0.86
7	E	659	655	98.00	4.09	0.75	0.86
7	E	659	655	98.00	4.09	0.75	0.86
8	E	89	89	16.42	0.01	0.75	0.86
8	E	89	89	16.42	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.246
Mg2	0.000	0.000	-1.147
Br3	0.000	0.000	1.262
H4	0.000	1.032	-3.639
H5	0.893	-0.516	-3.639
H6	-0.893	-0.516	-3.639

	C1	Mg2	Br3	H4	H5	H6
C1		2.0983	4.5071	1.1042	1.1042	1.1042
Mg2	2.0983		2.4088	2.6969	2.6969	2.6969
Br3	4.5071	2.4088		5.0080	5.0080	5.0080
H4	1.1042	2.6969	5.0080		1.7870	1.7870
H5	1.1042	2.6969	5.0080	1.7870		1.7870
H6	1.1042	2.6969	5.0080	1.7870	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.876
Mg2	C1	H5	110.876	Mg2	C1	H6	110.876
H4	C1	H5	108.031	H4	C1	H6	108.031
H5	C1	H6	108.031

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

using model chemistry: BLYP/3-21G

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	-0.894
2	Mg	0.653
3	Br	-0.355
4	H	0.199
5	H	0.199
6	H	0.199

	x	y	z	Total
	0.000	0.000	-2.484	2.484
CHELPG
AIM
ESP

<r²>	200.897
(<r²>)^1/2	14.174

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

using model chemistry: BLYP/3-21G

States and conformations

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