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	hartrees
Energy at 0K	-7019.231068
Energy at 298.15K	-7019.229867
HF Energy	-7019.231068
Nuclear repulsion energy	185.426491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1533	1472	652.11
2	A'	540	519	71.23
3	A'	277	266	28.92

Atom	x (Å)	y (Å)
N1	0.500	-1.659
O2	-0.438	-2.386
I3	0.000	0.579

	N1	O2	I3
N1		1.1868	2.2933
O2	1.1868		2.9977
I3	2.2933	2.9977

Number	Element	Mulliken
1	N	0.229
2	O	-0.183
3	I	-0.045

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

using model chemistry: PBE1PBE/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
	0.095	-0.779	0.000	0.785
CHELPG
AIM
ESP

	x	y	z
x	3.975	0.036	0.000
y	0.036	10.015	0.000
z	0.000	0.000	3.481

<r²>	109.803
(<r²>)^1/2	10.479