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	hartrees
Energy at 0K	-237.899885
Energy at 298.15K	-237.901233
Nuclear repulsion energy	29.777161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3616	12.70
2	A'	532	523	16.66
3	A'	391	384	122.39

Atom	x (Å)	y (Å)
O1	0.043	1.079
Na2	0.043	-0.926
H3	-0.809	1.557

	O1	Na2	H3
O1		2.0053	0.9762
Na2	2.0053		2.6247
H3	0.9762	2.6247

Number	Element	Mulliken
1	O	-0.797
2	Na	0.463
3	H	0.334

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

using model chemistry: PBEPBEultrafine/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
	-0.650	-5.422	0.000	5.461
CHELPG
AIM
ESP

	x	y	z
x	2.906	0.877	0.000
y	0.877	8.055	0.000
z	0.000	0.000	5.198

<r²>	29.312
(<r²>)^1/2	5.414