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	hartrees
Energy at 0K	-6980.990605
Energy at 298.15K	-6980.989414
HF Energy	-6980.990605
Nuclear repulsion energy	183.211475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1722	1537	162.95
2	A'	586	523	34.79
3	A'	320	286	11.26

Atom	x (Å)	y (Å)
N1	0.526	-1.649
O2	-0.460	-2.418
I3	0.000	0.583

	N1	O2	I3
N1		1.2507	2.2929
O2	1.2507		3.0364
I3	2.2929	3.0364

Number	Element	Mulliken
1	N	0.034
2	O	0.003
3	I	-0.036

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

using model chemistry: B3LYP/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
	-0.226	-1.140	0.000	1.162
CHELPG
AIM
ESP

	x	y	z
x	0.853	-0.037	0.000
y	-0.037	6.363	0.000
z	0.000	0.000	0.665

<r²>	109.533
(<r²>)^1/2	10.466