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	hartrees
Energy at 0K	-167.857532
Energy at 298.15K	-167.857415
HF Energy	-167.708962
Nuclear repulsion energy	51.638938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2048	1942	91.03
2	Σ	1284	1217	8.46
3	Π	556	527	14.04
3	Π	493	468	39.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.276
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.146

	N1	C2	O3
N1		1.2359	2.4218
C2	1.2359		1.1859
O3	2.4218	1.1859

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

using model chemistry: B2PLYP=FULL/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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