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	hartrees
Energy at 0K	-166.874305
Energy at 298.15K
HF Energy	-166.765964
Nuclear repulsion energy	51.103728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1811	1811	12.48
2	Σ	1226	1226	9.84
3	Π	515	515	7.06
3	Π	506	506	29.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.284
C2	0.000	0.000	-0.050
O3	0.000	0.000	1.161

	N1	C2	O3
N1		1.2346	2.4452
C2	1.2346		1.2106
O3	2.4452	1.2106

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

using model chemistry: B2PLYP=FULLultrafine/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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