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	hartrees
Energy at 0K	-36.406263
Energy at 298.15K	-36.405097
HF Energy	-36.406263
Nuclear repulsion energy	29.217258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1803	1645	1500.88
2	A'	563	513	121.82
3	A'	282	257	58.97

Atom	x (Å)	y (Å)
N1	0.490	-1.634
O2	-0.429	-2.363
I3	0.000	0.573

	N1	O2	I3
N1		1.1730	2.2608
O2	1.1730		2.9671
I3	2.2608	2.9671

Number	Element	Mulliken
1	N	-0.107
2	O	-0.019
3	I	0.126

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

using model chemistry: HF/CEP-121G

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
	0.093	-0.076	0.000	0.120
CHELPG
AIM
ESP

	x	y	z
x	1.974	-0.423	0.000
y	-0.423	11.601	0.000
z	0.000	0.000	1.080

<r²>	71.204
(<r²>)^1/2	8.438