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	hartrees
Energy at 0K	-7020.113902
Energy at 298.15K	-7020.112679
HF Energy	-7020.113902
Nuclear repulsion energy	182.133809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1561	1490	743.79
2	A'	532	508	65.09
3	A'	261	249	29.50

Atom	x (Å)	y (Å)
N1	0.510	-1.665
O2	-0.447	-2.397
I3	0.000	0.582

	N1	O2	I3
N1		1.2047	2.3039
O2	1.2047		3.0118
I3	2.3039	3.0118

Number	Element	Mulliken
1	N	0.208
2	O	-0.175
3	I	-0.033

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

using model chemistry: mPW1PW91/3-21G

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
	0.097	-1.281	0.000	1.285
CHELPG
AIM
ESP

	x	y	z
x	2.069	-0.127	0.000
y	-0.127	9.616	0.000
z	0.000	0.000	1.554

<r²>	113.380
(<r²>)^1/2	10.648