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	hartrees
Energy at 0K	-167.837037
Energy at 298.15K	-167.836937
HF Energy	-167.837037
Nuclear repulsion energy	51.479665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1983	1962	38.17
2	Σ	1258	1245	8.51
3	Π	580	574	11.08
3	Π	489	484	31.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.279
C2	0.000	0.000	-0.042
O3	0.000	0.000	1.150

	N1	C2	O3
N1		1.2367	2.4288
C2	1.2367		1.1922
O3	2.4288	1.1922

Number	Element	Mulliken
1	N	-0.382
2	C	0.550
3	O	-0.168

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

using model chemistry: PBEPBEultrafine/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>	32.300
(<r²>)^1/2	5.683