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	hartrees
Energy at 0K	-2815.468288
Energy at 298.15K
HF Energy	-2815.468288
Nuclear repulsion energy	163.456773

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	2958	2958	31.64	202.77	0.00	0.00
2	A₁	1105	1105	5.52	133.35	0.19	0.32
3	A₁	579	579	78.20	15.82	0.16	0.28
4	A₁	279	279	16.09	29.84	0.15	0.25
5	E	3047	3047	16.46	121.27	0.75	0.86
5	E	3047	3047	16.46	121.17	0.75	0.86
6	E	1389	1389	0.19	0.16	0.75	0.86
6	E	1389	1389	0.19	0.17	0.75	0.86
7	E	555	555	65.46	8.48	0.75	0.86
7	E	555	555	65.47	8.50	0.75	0.86
8	E	96	96	23.72	1.85	0.75	0.86
8	E	96	96	23.73	1.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.236
Mg2	0.000	0.000	-1.135
Br3	0.000	0.000	1.256
H4	0.000	1.029	-3.641
H5	0.891	-0.514	-3.641
H6	-0.891	-0.514	-3.641

	C1	Mg2	Br3	H4	H5	H6
C1		2.1012	4.4926	1.1053	1.1053	1.1053
Mg2	2.1012		2.3913	2.7086	2.7086	2.7086
Br3	4.4926	2.3913		5.0039	5.0039	5.0039
H4	1.1053	2.7086	5.0039		1.7816	1.7816
H5	1.1053	2.7086	5.0039	1.7816		1.7816
H6	1.1053	2.7086	5.0039	1.7816	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.464
Mg2	C1	H5	111.464	Mg2	C1	H6	111.464
H4	C1	H5	107.407	H4	C1	H6	107.407
H5	C1	H6	107.407

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

using model chemistry: B97D3/aug-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	0.547
2	Mg	0.566
3	Br	-0.302
4	H	-0.270
5	H	-0.270
6	H	-0.270

	x	y	z	Total
	0.000	0.000	-2.291	2.291
CHELPG
AIM
ESP

<r²>	200.150
(<r²>)^1/2	14.147

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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