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	hartrees
Energy at 0K	-167.937971
Energy at 298.15K	-167.937898
HF Energy	-167.768662
Nuclear repulsion energy	52.041363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2035	1941	117.23
2	Σ	1286	1227	9.29
3	Π	584	557	14.01
3	Π	514	491	43.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.266
C2	0.000	0.000	-0.039
O3	0.000	0.000	1.137

	N1	C2	O3
N1		1.2265	2.4031
C2	1.2265		1.1766
O3	2.4031	1.1766

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

using model chemistry: B2PLYP=FULL/TZVP

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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