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	hartrees
Energy at 0K	-6981.512515
Energy at 298.15K	-6981.511348
HF Energy	-6981.512515
Nuclear repulsion energy	184.730149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1783	1567	175.78
2	A'	602	529	39.02
3	A'	332	291	12.39

Atom	x (Å)	y (Å)
N1	0.521	-1.635
O2	-0.456	-2.399
I3	0.000	0.578

	N1	O2	I3
N1		1.2409	2.2733
O2	1.2409		3.0122
I3	2.2733	3.0122

Number	Element	Mulliken
1	N	0.039
2	O	0.003
3	I	-0.042

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

using model chemistry: mPW1PW91/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
	-0.216	-1.232	0.000	1.251
CHELPG
AIM
ESP

	x	y	z
x	0.843	-0.034	0.000
y	-0.034	6.230	0.000
z	0.000	0.000	0.648

<r²>	108.128
(<r²>)^1/2	10.398