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	hartrees
Energy at 0K	-390.660795
Energy at 298.15K	-390.658425
HF Energy	-390.660795
Nuclear repulsion energy	88.398431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2276	2276	10.86
2	Σ	494	494	0.76
3	Π	327	327	1.06
3	Π	327	327	1.06

Atom	x (Å)	y (Å)	z (Å)
I1	0.000	0.000	0.516
C2	0.000	0.000	-1.481
N3	0.000	0.000	-2.635

	I1	C2	N3
I1		1.9971	3.1509
C2	1.9971		1.1538
N3	3.1509	1.1538

Number	Element	Mulliken
1	I	0.257
2	C	-0.232
3	N	-0.026

All results from a given calculation for ICN (Cyanogen iodide)

using model chemistry: B3LYPultrafine/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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<r²>	93.338
(<r²>)^1/2	9.661