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	hartrees
Energy at 0K	-168.023470
Energy at 298.15K	-168.023358
HF Energy	-168.023470
Nuclear repulsion energy	51.617695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1987	1932	55.55
2	Σ	1275	1240	9.41
3	Π	567	551	11.12
3	Π	479	466	33.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.276
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.147

	N1	C2	O3
N1		1.2357	2.4227
C2	1.2357		1.1870
O3	2.4227	1.1870

Number	Element	Mulliken
1	N	-0.185
2	C	0.275
3	O	-0.091

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

using model chemistry: TPSSh/cc-pVDZ

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>	32.222
(<r²>)^1/2	5.676