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	hartrees
Energy at 0K	-168.083287
Energy at 298.15K	-168.083200
HF Energy	-168.083287
Nuclear repulsion energy	52.017030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1975	1975	65.10
2	Σ	1278	1278	8.90
3	Π	586	586	11.11
3	Π	496	496	33.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.266
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.138

	N1	C2	O3
N1		1.2267	2.4041
C2	1.2267		1.1775
O3	2.4041	1.1775

Number	Element	Mulliken
1	N	-0.338
2	C	0.583
3	O	-0.245

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

using model chemistry: TPSSh/aug-cc-pVQZ

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>	32.130
(<r²>)^1/2	5.668