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	hartrees
Energy at 0K	-427.749506
Energy at 298.15K	-427.748263
HF Energy	-427.749506
Nuclear repulsion energy	100.914389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1903	1903	1046.24
2	A'	525	525	58.88
3	A'	246	246	35.56

Atom	x (Å)	y (Å)
N1	0.477	-1.703
O2	-0.417	-2.397
I3	0.000	0.587

	N1	O2	I3
N1		1.1311	2.3393
O2	1.1311		3.0129
I3	2.3393	3.0129

Number	Element	Mulliken
1	N	0.148
2	O	0.004
3	I	-0.152

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

using model chemistry: B3PW91/Def2TZVPP

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
	-0.038	-1.705	0.000	1.706
CHELPG
AIM
ESP

	x	y	z
x	4.857	-0.160	0.000
y	-0.160	11.931	0.000
z	0.000	0.000	4.425

<r²>	100.535
(<r²>)^1/2	10.027