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	hartrees
Energy at 0K	-275.790060
Energy at 298.15K	-275.790842
HF Energy	-275.701500
Nuclear repulsion energy	35.091942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3970	3809	37.88
2	A'	742	712	55.15
3	A'	274	263	109.97

Atom	x (Å)	y (Å)
O1	0.011	0.971
Mg2	0.011	-0.805
H3	-0.228	1.889

	O1	Mg2	H3
O1		1.7752	0.9493
Mg2	1.7752		2.7044
H3	0.9493	2.7044

Number	Element	Mulliken
1	O	-0.586
2	Mg	0.396
3	H	0.190

All results from a given calculation for MgOH (magnesium hydroxide)

using model chemistry: B2PLYP/cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	8.637	-0.074	0.000
y	-0.074	7.093	0.000
z	0.000	0.000	8.386

<r²>	29.371
(<r²>)^1/2	5.420