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	hartrees
Energy at 0K	-168.019899
Energy at 298.15K	-168.019827
HF Energy	-168.019899
Nuclear repulsion energy	51.821485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1993	1923	49.43
2	Σ	1284	1239	7.87
3	Π	596	576	13.46
4	Π	509	491	35.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.266
C2	0.000	0.000	-0.061
O3	0.000	0.000	1.154

	N1	C2	O3
N1		1.2044	2.4193
C2	1.2044		1.2149
O3	2.4193	1.2149

Number	Element	Mulliken
1	N	-0.389
2	C	0.598
3	O	-0.210

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

using model chemistry: TPSSh/6-31G(2df,p)

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>	32.017
(<r²>)^1/2	5.658