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	hartrees
Energy at 0K	-7019.801292
Energy at 298.15K	-7019.800010
HF Energy	-7019.801292
Nuclear repulsion energy	179.018092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1409	1400	488.32
2	A'	496	493	38.07
3	A'	243	241	14.46

Atom	x (Å)	y (Å)
N1	0.513	-1.699
O2	-0.449	-2.466
I3	0.000	0.597

	N1	O2	I3
N1		1.2307	2.3527
O2	1.2307		3.0954
I3	2.3527	3.0954

Number	Element	Mulliken
1	N	0.207
2	O	-0.149
3	I	-0.057

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

using model chemistry: BLYP/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
	0.055	-0.913	0.000	0.915
CHELPG
AIM
ESP

	x	y	z
x	4.004	0.075	0.000
y	0.075	10.468	0.000
z	0.000	0.000	3.464

<r²>	116.350
(<r²>)^1/2	10.787