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	hartrees
Energy at 0K	-141.202935
Energy at 298.15K	-141.201671
HF Energy	-141.202935
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1721	1721	940.10
2	A'	501	501	70.26
3	A'	249	249	42.58

Atom	x (Å)	y (Å)
N1	0.495	-1.695
O2	-0.433	-2.430
I3	0.000	0.591

	N1	O2	I3
N1		1.1839	2.3384
O2	1.1839		3.0512
I3	2.3384	3.0512

Number	Element	Mulliken
1	N	0.017
2	O	-0.012
3	I	-0.005

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

using model chemistry: wB97X-D/LANL2DZ

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
	-0.013	-1.123	0.000	1.123
CHELPG
AIM
ESP

	x	y	z
x	1.586	-0.342	0.000
y	-0.342	10.859	0.000
z	0.000	0.000	0.860

<r²>	92.101
(<r²>)^1/2	9.597