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	hartrees
Energy at 0K	-7019.724930
Energy at 298.15K	-7019.723667
HF Energy	-7019.724930
Nuclear repulsion energy	179.773913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1533	1480	709.22
2	A'	510	492	53.82
3	A'	244	235	26.13

Atom	x (Å)	y (Å)
N1	0.497	-1.732
O2	-0.435	-2.465
I3	0.000	0.601

	N1	O2	I3
N1		1.1857	2.3851
O2	1.1857		3.0961
I3	2.3851	3.0961

Number	Element	Mulliken
1	N	0.215
2	O	-0.166
3	I	-0.049

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

using model chemistry: B3LYPultrafine/3-21G

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
	0.089	-1.364	0.000	1.367
CHELPG
AIM
ESP

	x	y	z
x	2.057	-0.117	0.000
y	-0.117	9.771	0.000
z	0.000	0.000	1.554

<r²>	115.887
(<r²>)^1/2	10.765