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	hartrees
Energy at 0K	-275.782573
Energy at 298.15K	-275.783360
HF Energy	-275.782573
Nuclear repulsion energy	35.188644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4006	3850	37.46
2	A'	744	716	57.20
3	A'	278	267	104.77

Atom	x (Å)	y (Å)
O1	0.029	0.991
Mg2	0.029	-0.805
H3	-0.571	1.729

	O1	Mg2	H3
O1		1.7952	0.9510
Mg2	1.7952		2.6037
H3	0.9510	2.6037

Number	Element	Mulliken
1	O	-0.527
2	Mg	0.348
3	H	0.179

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

using model chemistry: HSEh1PBE/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	Total
	-0.862	-1.373	0.000	1.622
CHELPG
AIM
ESP

	x	y	z
x	8.851	-0.059	0.000
y	-0.059	7.162	0.000
z	0.000	0.000	8.605

<r²>	29.281
(<r²>)^1/2	5.411