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	hartrees
Energy at 0K	-237.925784
Energy at 298.15K	-237.927047
Nuclear repulsion energy	29.929329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3702	8.77
2	A'	559	556	18.87
3	A'	291	289	64.70

Atom	x (Å)	y (Å)
O1	0.038	1.062
Na2	0.038	-0.925
H3	-0.716	1.680

	O1	Na2	H3
O1		1.9867	0.9748
Na2	1.9867		2.7115
H3	0.9748	2.7115

Number	Element	Mulliken
1	O	-0.490
2	Na	0.375
3	H	0.115

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

using model chemistry: PBEPBE/cc-pVDZ

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
	-0.434	-5.727	0.000	5.744
CHELPG
AIM
ESP

	x	y	z
x	3.361	0.953	0.000
y	0.953	7.108	0.000
z	0.000	0.000	4.847

<r²>	28.986
(<r²>)^1/2	5.384