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	hartrees
Energy at 0K	-7020.532766
Energy at 298.15K	-7020.531558
HF Energy	-7020.532766
Nuclear repulsion energy	185.461338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1533	1464	666.61
2	A'	537	512	71.73
3	A'	273	260	29.44

Atom	x (Å)	y (Å)
N1	0.499	-1.660
O2	-0.437	-2.386
I3	0.000	0.579

	N1	O2	I3
N1		1.1847	2.2939
O2	1.1847		2.9971
I3	2.2939	2.9971

Number	Element	Mulliken
1	N	0.231
2	O	-0.183
3	I	-0.048

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

using model chemistry: B1B95/3-21G*

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
	0.100	-0.781	0.000	0.787
CHELPG
AIM
ESP

	x	y	z
x	3.963	0.031	0.000
y	0.031	10.017	0.000
z	0.000	0.000	3.471

<r²>	109.722
(<r²>)^1/2	10.475