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	hartrees
Energy at 0K	-2801.075376
Energy at 298.15K
HF Energy	-2801.075376
Nuclear repulsion energy	168.421450

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	3048	2910	11.75	90.68	0.00	0.00
2	A₁	1246	1189	0.30	47.49	0.05	0.09
3	A₁	647	618	61.60	11.23	0.05	0.10
4	A₁	318	304	12.07	16.68	0.17	0.29
5	E	3134	2992	10.07	111.74	0.75	0.86
5	E	3134	2992	10.07	111.74	0.75	0.86
6	E	1534	1465	0.02	5.78	0.75	0.86
6	E	1534	1465	0.02	5.78	0.75	0.86
7	E	659	629	100.38	2.53	0.75	0.86
7	E	659	629	100.38	2.53	0.75	0.86
8	E	126	120	22.07	0.27	0.75	0.86
8	E	126	120	22.07	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.156
Mg2	0.000	0.000	-1.086
Br3	0.000	0.000	1.218
H4	0.000	1.024	-3.547
H5	0.887	-0.512	-3.547
H6	-0.887	-0.512	-3.547

	C1	Mg2	Br3	H4	H5	H6
C1		2.0699	4.3738	1.0957	1.0957	1.0957
Mg2	2.0699		2.3039	2.6649	2.6649	2.6649
Br3	4.3738	2.3039		4.8731	4.8731	4.8731
H4	1.0957	2.6649	4.8731		1.7731	1.7731
H5	1.0957	2.6649	4.8731	1.7731		1.7731
H6	1.0957	2.6649	4.8731	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.882
Mg2	C1	H5	110.882	Mg2	C1	H6	110.882
H4	C1	H5	108.024	H4	C1	H6	108.024
H5	C1	H6	108.024

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

using model chemistry: B1B95/3-21G*

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	-1.003
2	Mg	0.693
3	Br	-0.330
4	H	0.213
5	H	0.213
6	H	0.213

	x	y	z	Total
	0.000	0.000	-1.812	1.812
CHELPG
AIM
ESP

<r²>	189.434
(<r²>)^1/2	13.763

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

using model chemistry: B1B95/3-21G*

States and conformations

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