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	hartrees
Energy at 0K	-238.131837
Energy at 298.15K	-238.132583
Nuclear repulsion energy	30.786719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3940	3802	5.74
2	Σ	612	590	49.86
3	Π	106	102	48.66
3	Π	104	101	48.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.005
Na2	0.000	0.000	0.909
H3	0.000	0.000	-1.960

	O1	Na2	H3
O1		1.9147	0.9542
Na2	1.9147		2.8689
H3	0.9542	2.8689

Number	Element	Mulliken
1	O	-0.634
2	Na	0.395
3	H	0.238

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

using model chemistry: B3LYP/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
x	3.438	0.001	0.000
y	0.001	3.441	0.000
z	0.000	0.000	2.864

<r²>	27.553
(<r²>)^1/2	5.249