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	hartrees
Energy at 0K	-140.308486
Energy at 298.15K	-140.307297
HF Energy	-140.308486
Nuclear repulsion energy	46.900221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1827	1644	1636.50
2	A'	557	501	124.02
3	A'	274	247	68.69

Atom	x (Å)	y (Å)
N1	0.482	-1.644
O2	-0.422	-2.371
I3	0.000	0.575

	N1	O2	I3
N1		1.1610	2.2707
O2	1.1610		2.9766
I3	2.2707	2.9766

Number	Element	Mulliken
1	N	0.005
2	O	-0.086
3	I	0.081

All results from a given calculation for INO (Nitrosyl iodide)

using model chemistry: HF/LANL2DZ

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
	0.092	-0.251	0.000	0.268
CHELPG
AIM
ESP

	x	y	z
x	1.614	-0.490	0.000
y	-0.490	11.514	0.000
z	0.000	0.000	0.767

<r²>	88.989
(<r²>)^1/2	9.433