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	hartrees
Energy at 0K	-7020.043556
Energy at 298.15K	-7020.042365
HF Energy	-7020.043556
Nuclear repulsion energy	183.763376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1576	1511	848.16
2	A'	546	524	85.66
3	A'	278	267	38.91

Atom	x (Å)	y (Å)
N1	0.516	-1.646
O2	-0.452	-2.357
I3	0.000	0.573

	N1	O2	I3
N1		1.2016	2.2781
O2	1.2016		2.9650
I3	2.2781	2.9650

Number	Element	Mulliken
1	N	0.218
2	O	-0.180
3	I	-0.038

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

using model chemistry: M06-2X/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
	0.177	-1.387	0.000	1.398
CHELPG
AIM
ESP

	x	y	z
x	2.063	-0.184	0.000
y	-0.184	9.729	0.000
z	0.000	0.000	1.474

<r²>	111.681
(<r²>)^1/2	10.568