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	hartrees
Energy at 0K	-167.899108
Energy at 298.15K	-167.899064
HF Energy	-167.724443
Nuclear repulsion energy	51.968589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2061	2061	90.76
2	Σ	1288	1288	7.98
3	Π	609	609	15.44
3	Π	536	536	39.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.268
C2	0.000	0.000	-0.038
O3	0.000	0.000	1.138

	N1	C2	O3
N1		1.2298	2.4067
C2	1.2298		1.1769
O3	2.4067	1.1769

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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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