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	hartrees
Energy at 0K	-167.889925
Energy at 298.15K
HF Energy	-167.735645
Nuclear repulsion energy	51.622081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2022	1946	118.76
2	Σ	1261	1214	9.54
3	Π	579	557	11.60
3	Π	501	482	35.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.277
C2	0.000	0.000	-0.038
O3	0.000	0.000	1.146

	N1	C2	O3
N1		1.2395	2.4231
C2	1.2395		1.1836
O3	2.4231	1.1836

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

using model chemistry: B2PLYP=FULLultrafine/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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