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	hartrees
Energy at 0K	-168.034209
Energy at 298.15K	-168.034106
HF Energy	-168.034209
Nuclear repulsion energy	51.625011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1972	1907	63.18
2	Σ	1268	1226	9.52
3	Π	574	555	10.03
3	Π	483	467	32.01

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	1.146

	N1	C2	O3
N1		1.2364	2.4225
C2	1.2364		1.1860
O3	2.4225	1.1860

Number	Element	Mulliken
1	N	-0.284
2	C	0.485
3	O	-0.200

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

using model chemistry: TPSSh/aug-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>	32.505
(<r²>)^1/2	5.701