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	hartrees
Energy at 0K	-167.860369
Energy at 298.15K	-167.860299
HF Energy	-167.860369
Nuclear repulsion energy	52.235043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2049	1964	73.03
2	Σ	1319	1264	8.64
3	Π	596	571	15.92
3	Π	511	489	41.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.261
C2	0.000	0.000	-0.039
O3	0.000	0.000	1.133

	N1	C2	O3
N1		1.2221	2.3942
C2	1.2221		1.1721
O3	2.3942	1.1721

Number	Element	Mulliken
1	N	-0.259
2	C	0.446
3	O	-0.187

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

using model chemistry: PBE1PBE/6-311G*

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>	31.876
(<r²>)^1/2	5.646