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	hartrees
Energy at 0K	-167.888013
Energy at 298.15K	-167.887894
HF Energy	-167.888013
Nuclear repulsion energy	51.628730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1967	1953	46.15
2	Σ	1252	1243	9.51
3	Π	565	561	10.01
3	Π	473	469	32.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.275
C2	0.000	0.000	-0.042
O3	0.000	0.000	1.147

	N1	C2	O3
N1		1.2325	2.4217
C2	1.2325		1.1893
O3	2.4217	1.1893

Number	Element	Mulliken
1	N	-0.106
2	C	0.198
3	O	-0.091

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

using model chemistry: PBEPBEultrafine/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>	32.390
(<r²>)^1/2	5.691