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	hartrees
Energy at 0K	-167.825084
Energy at 298.15K	-167.824907
HF Energy	-167.825084
Nuclear repulsion energy	51.249744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1979	1950	38.02
2	Σ	1254	1236	8.79
3	Π	530	523	9.67
3	Π	445	438	31.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.284
C2	0.000	0.000	-0.043
O3	0.000	0.000	1.156

	N1	C2	O3
N1		1.2406	2.4395
C2	1.2406		1.1989
O3	2.4395	1.1989

Number	Element	Mulliken
1	N	-0.320
2	C	0.599
3	O	-0.278

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

using model chemistry: PBEPBE/6-31G*

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>	32.553
(<r²>)^1/2	5.705