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	hartrees
Energy at 0K	-2811.907501
Energy at 298.15K
HF Energy	-2811.907501
Nuclear repulsion energy	166.735720

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	3061	2903	16.24	104.21	0.00	0.00
2	A₁	1211	1149	1.09	56.29	0.07	0.13
3	A₁	615	583	69.42	11.38	0.08	0.15
4	A₁	307	292	13.62	18.51	0.18	0.30
5	E	3147	2985	11.69	123.32	0.75	0.86
5	E	3147	2985	11.69	123.31	0.75	0.86
6	E	1497	1420	0.01	4.33	0.75	0.86
6	E	1497	1420	0.01	4.33	0.75	0.86
7	E	618	586	89.88	2.58	0.75	0.86
7	E	618	586	89.88	2.57	0.75	0.86
8	E	127	120	24.75	0.48	0.75	0.86
8	E	127	120	24.75	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.179
Mg2	0.000	0.000	-1.105
Br3	0.000	0.000	1.231
H4	0.000	1.019	-3.582
H5	0.882	-0.509	-3.582
H6	-0.882	-0.509	-3.582

	C1	Mg2	Br3	H4	H5	H6
C1		2.0738	4.4094	1.0956	1.0956	1.0956
Mg2	2.0738		2.3356	2.6784	2.6784	2.6784
Br3	4.4094	2.3356		4.9194	4.9194	4.9194
H4	1.0956	2.6784	4.9194		1.7644	1.7644
H5	1.0956	2.6784	4.9194	1.7644		1.7644
H6	1.0956	2.6784	4.9194	1.7644	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.603
Mg2	C1	H5	111.603	Mg2	C1	H6	111.603
H4	C1	H5	107.258	H4	C1	H6	107.258
H5	C1	H6	107.258

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

using model chemistry: mPW1PW91/6-31G*

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	-0.840
2	Mg	0.574
3	Br	-0.292
4	H	0.186
5	H	0.186
6	H	0.186

	x	y	z	Total
	0.000	0.000	-2.117	2.117
CHELPG
AIM
ESP

<r²>	192.822
(<r²>)^1/2	13.886

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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