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	hartrees
Energy at 0K	-37.196061
Energy at 298.15K	-37.194804
HF Energy	-37.196061
Nuclear repulsion energy	28.190102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1638	1596	789.25
2	A'	497	484	56.92
3	A'	249	243	25.73

Atom	x (Å)	y (Å)
N1	0.500	-1.711
O2	-0.438	-2.468
I3	0.000	0.598

	N1	O2	I3
N1		1.2050	2.3626
O2	1.2050		3.0971
I3	2.3626	3.0971

Number	Element	Mulliken
1	N	-0.081
2	O	0.047
3	I	0.034

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

using model chemistry: B3LYP/CEP-121G

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
	-0.012	-0.712	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	1.898	-0.287	0.000
y	-0.287	11.207	0.000
z	0.000	0.000	1.165

<r²>	75.309
(<r²>)^1/2	8.678