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	hartrees
Energy at 0K	-6980.513888
Energy at 298.15K	-6980.512719
HF Energy	-6980.513888
Nuclear repulsion energy	184.546678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1790	1581	176.48
2	A'	602	531	38.43
3	A'	330	291	12.19

Atom	x (Å)	y (Å)
N1	0.523	-1.608
O2	-0.458	-2.353
I3	0.000	0.567

	N1	O2	I3
N1		1.2318	2.2377
O2	1.2318		2.9557
I3	2.2377	2.9557

Number	Element	Mulliken
1	N	0.040
2	O	0.006
3	I	-0.046

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

using model chemistry: HSEh1PBE/STO-3G

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
	-0.222	-1.274	0.000	1.293
CHELPG
AIM
ESP

	x	y	z
x	0.836	-0.033	0.000
y	-0.033	6.245	0.000
z	0.000	0.000	0.651

<r²>	108.361
(<r²>)^1/2	10.410