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	hartrees
Energy at 0K	-2800.286467
Energy at 298.15K
HF Energy	-2800.286467
Nuclear repulsion energy	168.166205

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	3039	2917	10.87	91.69	0.00	0.00
2	A₁	1241	1191	0.49	45.88	0.05	0.09
3	A₁	636	610	61.14	9.82	0.05	0.09
4	A₁	321	308	10.77	17.33	0.17	0.29
5	E	3127	3002	9.14	110.49	0.75	0.86
5	E	3127	3002	9.14	110.49	0.75	0.86
6	E	1530	1469	0.04	5.60	0.75	0.86
6	E	1530	1469	0.04	5.60	0.75	0.86
7	E	659	633	102.63	2.64	0.75	0.86
7	E	659	633	102.63	2.64	0.75	0.86
8	E	125	120	21.67	0.25	0.75	0.86
8	E	125	120	21.67	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.161
Mg2	0.000	0.000	-1.088
Br3	0.000	0.000	1.219
H4	0.000	1.027	-3.552
H5	0.889	-0.513	-3.552
H6	-0.889	-0.513	-3.552

	C1	Mg2	Br3	H4	H5	H6
C1		2.0728	4.3800	1.0988	1.0988	1.0988
Mg2	2.0728		2.3072	2.6694	2.6694	2.6694
Br3	4.3800	2.3072		4.8805	4.8805	4.8805
H4	1.0988	2.6694	4.8805		1.7784	1.7784
H5	1.0988	2.6694	4.8805	1.7784		1.7784
H6	1.0988	2.6694	4.8805	1.7784	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.858
Mg2	C1	H5	110.858	Mg2	C1	H6	110.858
H4	C1	H5	108.049	H4	C1	H6	108.049
H5	C1	H6	108.049

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

using model chemistry: PBE1PBE/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	-1.029
2	Mg	0.692
3	Br	-0.329
4	H	0.222
5	H	0.222
6	H	0.222

	x	y	z	Total
	0.000	0.000	-1.843	1.843
CHELPG
AIM
ESP

<r²>	189.961
(<r²>)^1/2	13.783

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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