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	hartrees
Energy at 0K	-167.887542
Energy at 298.15K	-167.887428
HF Energy	-167.887542
Nuclear repulsion energy	51.675111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1970	1970	55.51
2	Σ	1254	1254	10.05
3	Π	570	570	9.56
3	Π	476	476	32.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.274
C2	0.000	0.000	-0.041
O3	0.000	0.000	1.146

	N1	C2	O3
N1		1.2327	2.4197
C2	1.2327		1.1870
O3	2.4197	1.1870

Number	Element	Mulliken
1	N	-0.710
2	C	1.130
3	O	-0.420

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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>	32.496
(<r²>)^1/2	5.701