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	hartrees
Energy at 0K	-6981.241795
Energy at 298.15K	-6981.240646
HF Energy	-6981.241795
Nuclear repulsion energy	187.343225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1827	1827	213.32
2	A'	602	602	50.23
3	A'	347	347	14.22

Atom	x (Å)	y (Å)
N1	0.517	-1.607
O2	-0.453	-2.367
I3	0.000	0.569

	N1	O2	I3
N1		1.2323	2.2368
O2	1.2323		2.9708
I3	2.2368	2.9708

Number	Element	Mulliken
1	N	0.036
2	O	-0.005
3	I	-0.031

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

using model chemistry: M06-2X/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
	-0.204	-1.191	0.000	1.208
CHELPG
AIM
ESP

	x	y	z
x	0.858	-0.046	0.000
y	-0.046	6.215	0.000
z	0.000	0.000	0.613

<r²>	105.778
(<r²>)^1/2	10.285