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	hartrees
Energy at 0K	-167.950055
Energy at 298.15K	-167.949985
HF Energy	-167.773166
Nuclear repulsion energy	52.018221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2037	1955	105.30
2	Σ	1277	1225	8.62
3	Π	588	564	13.77
4	Π	513	492	39.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.260
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.148

	N1	C2	O3
N1		1.2005	2.4084
C2	1.2005		1.2079
O3	2.4084	1.2079

Number	Element	Mulliken
1	N	-0.147
2	C	0.293
3	O	-0.146

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

using model chemistry: B2PLYP/cc-pVTZ

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>	32.184
(<r²>)^1/2	5.673