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	hartrees
Energy at 0K	-2814.247264
Energy at 298.15K
HF Energy	-2814.247264
Nuclear repulsion energy	164.809904

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	3010	3010	26.89	197.71	0.00	0.00
2	A₁	1128	1128	2.43	111.14	0.21	0.35
3	A₁	592	592	78.96	13.69	0.21	0.35
4	A₁	291	291	15.36	28.93	0.14	0.24
5	E	3093	3093	13.83	118.80	0.75	0.86
5	E	3093	3093	13.83	118.82	0.75	0.86
6	E	1417	1417	0.01	0.21	0.75	0.86
6	E	1417	1417	0.01	0.20	0.75	0.86
7	E	564	564	64.80	6.90	0.75	0.86
7	E	564	564	64.80	6.91	0.75	0.86
8	E	99	99	24.96	1.75	0.75	0.86
8	E	99	99	24.96	1.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.209
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.245
H4	0.000	1.025	-3.610
H5	0.888	-0.513	-3.610
H6	-0.888	-0.513	-3.610

	C1	Mg2	Br3	H4	H5	H6
C1		2.0840	4.4547	1.1010	1.1010	1.1010
Mg2	2.0840		2.3706	2.6881	2.6881	2.6881
Br3	4.4547	2.3706		4.9626	4.9626	4.9626
H4	1.1010	2.6881	4.9626		1.7762	1.7762
H5	1.1010	2.6881	4.9626	1.7762		1.7762
H6	1.1010	2.6881	4.9626	1.7762	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.350
Mg2	C1	H5	111.350	Mg2	C1	H6	111.350
H4	C1	H5	107.529	H4	C1	H6	107.529
H5	C1	H6	107.529

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

using model chemistry: B3LYP/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	1.684
2	Mg	-0.821
3	Br	0.066
4	H	-0.309
5	H	-0.309
6	H	-0.309

	x	y	z	Total
	0.000	0.000	-2.257	2.257
CHELPG
AIM
ESP

<r²>	197.289
(<r²>)^1/2	14.046

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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