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	hartrees
Energy at 0K	-168.067265
Energy at 298.15K	-168.067196
HF Energy	-168.067265
Nuclear repulsion energy	52.146080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1991	1925	64.25
2	Σ	1298	1254	8.69
3	Π	592	572	15.07
3	Π	510	493	38.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.262
C2	0.000	0.000	-0.041
O3	0.000	0.000	1.135

	N1	C2	O3
N1		1.2215	2.3979
C2	1.2215		1.1763
O3	2.3979	1.1763

Number	Element	Mulliken
1	N	-0.120
2	C	0.237
3	O	-0.117

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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>	32.008
(<r²>)^1/2	5.658