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	hartrees
Energy at 0K	-168.014412
Energy at 298.15K	-168.014359
HF Energy	-168.014412
Nuclear repulsion energy	51.997660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2009	1938	54.25
2	Σ	1304	1258	7.81
3	Π	606	584	16.32
3	Π	526	508	37.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.266
C2	0.000	0.000	-0.041
O3	0.000	0.000	1.139

	N1	C2	O3
N1		1.2256	2.4048
C2	1.2256		1.1792
O3	2.4048	1.1792

Number	Element	Mulliken
1	N	-0.370
2	C	0.558
3	O	-0.187

All results from a given calculation for NCO (isocyanato radical)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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>	31.912
(<r²>)^1/2	5.649