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	hartrees
Energy at 0K	-37.192003
Energy at 298.15K	-37.190737
HF Energy	-37.192003
Nuclear repulsion energy	28.142588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1640	1589	755.10
2	A'	498	482	55.82
3	A'	250	242	24.52

Atom	x (Å)	y (Å)
N1	0.501	-1.707
O2	-0.438	-2.470
I3	0.000	0.598

	N1	O2	I3
N1		1.2099	2.3596
O2	1.2099		3.0991
I3	2.3596	3.0991

Number	Element	Mulliken
1	N	-0.104
2	O	0.077
3	I	0.026

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

using model chemistry: B3LYP/CEP-31G

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
	-0.028	-0.641	0.000	0.641
CHELPG
AIM
ESP

	x	y	z
x	1.810	-0.255	0.000
y	-0.255	11.128	0.000
z	0.000	0.000	1.093

<r²>	75.383
(<r²>)^1/2	8.682