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	hartrees
Energy at 0K	-275.910958
Energy at 298.15K	-275.911600
HF Energy	-275.910958
Nuclear repulsion energy	35.135450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4055	3879	44.06
2	A'	752	720	53.99
3	A'	173	165	144.11

Atom	x (Å)	y (Å)
O1	0.023	0.988
Mg2	0.023	-0.808
H3	-0.468	1.800

	O1	Mg2	H3
O1		1.7962	0.9492
Mg2	1.7962		2.6544
H3	0.9492	2.6544

Number	Element	Mulliken
1	O	-0.773
2	Mg	0.520
3	H	0.253

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

using model chemistry: mPW1PW91/6-311G**

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
	-0.825	-1.155	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	8.042	-0.085	0.000
y	-0.085	6.625	0.000
z	0.000	0.000	7.867

<r²>	29.320
(<r²>)^1/2	5.415