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	hartrees
Energy at 0K	-2814.171469
Energy at 298.15K
HF Energy	-2814.171469
Nuclear repulsion energy	166.158460

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	3020	2891	21.58	169.20	0.00	0.00
2	A₁	1149	1100	0.13	103.04	0.19	0.32
3	A₁	604	579	82.27	13.37	0.16	0.28
4	A₁	298	285	14.87	24.35	0.14	0.25
5	E	3100	2968	11.41	109.45	0.75	0.86
5	E	3100	2968	11.41	109.45	0.75	0.86
6	E	1444	1382	0.00	0.19	0.75	0.86
6	E	1444	1382	0.00	0.19	0.75	0.86
7	E	579	554	70.17	7.64	0.75	0.86
7	E	579	554	70.17	7.64	0.75	0.86
8	E	101	97	26.76	1.41	0.75	0.86
8	E	101	97	26.76	1.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.185
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.235
H4	0.000	1.018	-3.584
H5	0.881	-0.509	-3.584
H6	-0.881	-0.509	-3.584

	C1	Mg2	Br3	H4	H5	H6
C1		2.0713	4.4207	1.0930	1.0930	1.0930
Mg2	2.0713		2.3494	2.6715	2.6715	2.6715
Br3	4.4207	2.3494		4.9258	4.9258	4.9258
H4	1.0930	2.6715	4.9258		1.7627	1.7627
H5	1.0930	2.6715	4.9258	1.7627		1.7627
H6	1.0930	2.6715	4.9258	1.7627	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.397
Mg2	C1	H5	111.397	Mg2	C1	H6	111.397
H4	C1	H5	107.478	H4	C1	H6	107.478
H5	C1	H6	107.478

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.848
2	Mg	0.782
3	Br	-0.354
4	H	0.140
5	H	0.140
6	H	0.140

	x	y	z	Total
	0.000	0.000	-2.160	2.160
CHELPG
AIM
ESP

<r²>	194.301
(<r²>)^1/2	13.939

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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