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	hartrees
Energy at 0K	-427.745277
Energy at 298.15K	-427.744040
HF Energy	-427.745277
Nuclear repulsion energy	101.297329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1926	1926	1087.64
2	A'	529	529	63.34
3	A'	248	248	39.36

Atom	x (Å)	y (Å)
N1	0.476	-1.697
O2	-0.417	-2.386
I3	0.000	0.584

	N1	O2	I3
N1		1.1276	2.3308
O2	1.1276		2.9993
I3	2.3308	2.9993

Number	Element	Mulliken
1	N	0.158
2	O	0.002
3	I	-0.160

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

using model chemistry: mPW1PW91/Def2TZVPP

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
	-0.029	-1.748	0.000	1.748
CHELPG
AIM
ESP

	x	y	z
x	4.847	-0.165	0.000
y	-0.165	11.849	0.000
z	0.000	0.000	4.422

<r²>	99.877
(<r²>)^1/2	9.994