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	hartrees
Energy at 0K	-427.539811
Energy at 298.15K	-427.538536
HF Energy	-427.539811
Nuclear repulsion energy	99.385427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1804	1783	854.23
2	A'	503	496	40.32
3	A'	235	232	21.65

Atom	x (Å)	y (Å)
N1	0.481	-1.727
O2	-0.421	-2.439
I3	0.000	0.596

	N1	O2	I3
N1		1.1481	2.3726
O2	1.1481		3.0638
I3	2.3726	3.0638

Number	Element	Mulliken
1	N	0.100
2	O	0.022
3	I	-0.122

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

using model chemistry: PBEPBE/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
	-0.079	-1.491	0.000	1.493
CHELPG
AIM
ESP

	x	y	z
x	4.948	-0.130	0.000
y	-0.130	12.229	0.000
z	0.000	0.000	4.479

<r²>	103.183
(<r²>)^1/2	10.158