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	hartrees
Energy at 0K	-7019.845979
Energy at 298.15K	-7019.844763
HF Energy	-7019.845979
Nuclear repulsion energy	184.234479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1515	1453	626.48
2	A'	532	510	64.16
3	A'	270	259	26.31

Atom	x (Å)	y (Å)
N1	0.500	-1.671
O2	-0.438	-2.403
I3	0.000	0.583

	N1	O2	I3
N1		1.1900	2.3096
O2	1.1900		3.0186
I3	2.3096	3.0186

Number	Element	Mulliken
1	N	0.225
2	O	-0.178
3	I	-0.047

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

using model chemistry: B3PW91/3-21G*

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
	0.088	-0.797	0.000	0.801
CHELPG
AIM
ESP

	x	y	z
x	3.975	0.041	0.000
y	0.041	10.101	0.000
z	0.000	0.000	3.475

<r²>	110.946
(<r²>)^1/2	10.533