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	hartrees
Energy at 0K	-166.888474
Energy at 298.15K	-166.888307
HF Energy	-166.888474
Nuclear repulsion energy	50.682739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1842	1825	6.26
2	Σ	1192	1181	7.42
3	Π	512	507	4.17
3	Π	471	467	23.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.294
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.171

	N1	C2	O3
N1		1.2429	2.4652
C2	1.2429		1.2223
O3	2.4652	1.2223

Number	Element	Mulliken
1	N	-0.316
2	C	0.640
3	O	-0.324

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

using model chemistry: PBEPBEultrafine/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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<r²>	33.144
(<r²>)^1/2	5.757