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	hartrees
Energy at 0K	-238.055222
Energy at 298.15K	-238.056216
Nuclear repulsion energy	30.734035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3990	3836	6.56
2	A'	604	581	51.94
3	A'	94	90	55.50

Atom	x (Å)	y (Å)
O1	0.008	1.009
Na2	0.008	-0.911
H3	-0.144	1.949

	O1	Na2	H3
O1		1.9201	0.9516
Na2	1.9201		2.8636
H3	0.9516	2.8636

Number	Element	Mulliken
1	O	-0.680
2	Na	0.428
3	H	0.252

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

using model chemistry: B3PW91/6-31G(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
	-0.114	-5.926	0.000	5.927
CHELPG
AIM
ESP

	x	y	z
x	3.246	0.228	0.000
y	0.228	2.775	-0.001
z	0.000	-0.001	3.278

<r²>	27.545
(<r²>)^1/2	5.248