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	hartrees
Energy at 0K	-167.968780
Energy at 298.15K	-167.968715
HF Energy	-167.775542
Nuclear repulsion energy	52.073606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2034	1951	118.06
2	Σ	1279	1227	9.06
3	Π	593	569	12.73
3	Π	516	495	37.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.266
C2	0.000	0.000	-0.039
O3	0.000	0.000	1.136

	N1	C2	O3
N1		1.2270	2.4018
C2	1.2270		1.1748
O3	2.4018	1.1748

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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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