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	hartrees
Energy at 0K	-237.920256
Energy at 298.15K	-237.921524
Nuclear repulsion energy	30.012071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3743	12.58
2	A'	559	554	19.10
3	A'	296	293	64.04

Atom	x (Å)	y (Å)
O1	0.038	1.062
Na2	0.038	-0.922
H3	-0.731	1.649

	O1	Na2	H3
O1		1.9844	0.9673
Na2	1.9844		2.6836
H3	0.9673	2.6836

Number	Element	Mulliken
1	O	-0.603
2	Na	0.366
3	H	0.237

All results from a given calculation for NaOH (sodium hydroxide)

using model chemistry: PBEPBE/6-31G(2df,p)

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
	-0.504	-5.744	0.000	5.766
CHELPG
AIM
ESP

	x	y	z
x	3.388	0.795	0.000
y	0.795	6.828	0.000
z	0.000	0.000	4.652

<r²>	0.000
(<r²>)^1/2	0.000