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	hartrees
Energy at 0K	-166.875671
Energy at 298.15K	-166.875551
HF Energy	-166.875671
Nuclear repulsion energy	51.343643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1862	1788	6.02
2	Σ	1256	1206	7.25
3	Π	532	511	8.30
3	Π	508	488	29.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.277
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.156

	N1	C2	O3
N1		1.2261	2.4334
C2	1.2261		1.2073
O3	2.4334	1.2073

Number	Element	Mulliken
1	N	-0.339
2	C	0.698
3	O	-0.359

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

using model chemistry: PBE1PBE/3-21G*

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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