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	hartrees
Energy at 0K	-275.883764
Energy at 298.15K	-275.884570
HF Energy	-275.883764
Nuclear repulsion energy	35.081026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3996	3815	32.13
2	A'	734	701	33.88
3	A'	300	287	129.45

Atom	x (Å)	y (Å)
O1	0.032	0.998
Mg2	0.032	-0.805
H3	-0.641	1.676

	O1	Mg2	H3
O1		1.8028	0.9552
Mg2	1.8028		2.5703
H3	0.9552	2.5703

Number	Element	Mulliken
1	O	-0.786
2	Mg	0.492
3	H	0.294

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

using model chemistry: B1B95/6-31G**

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.047	-1.276	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	8.089	-0.127	0.000
y	-0.127	6.559	0.000
z	0.000	0.000	7.755

<r²>	29.239
(<r²>)^1/2	5.407