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	hartrees
Energy at 0K	-7019.051896
Energy at 298.15K	-7019.050668
HF Energy	-7019.051896
Nuclear repulsion energy	181.659974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1566	1509	743.37
2	A'	529	510	63.04
3	A'	259	249	28.37

Atom	x (Å)	y (Å)
N1	0.510	-1.670
O2	-0.446	-2.403
I3	0.000	0.583

	N1	O2	I3
N1		1.2047	2.3104
O2	1.2047		3.0200
I3	2.3104	3.0200

Number	Element	Mulliken
1	N	0.211
2	O	-0.173
3	I	-0.039

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

using model chemistry: HSEh1PBE/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
	0.094	-1.330	0.000	1.333
CHELPG
AIM
ESP

	x	y	z
x	2.068	-0.127	0.000
y	-0.127	9.654	0.000
z	0.000	0.000	1.559

<r²>	113.936
(<r²>)^1/2	10.674