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	hartrees
Energy at 0K	-168.066561
Energy at 298.15K	-168.066496
HF Energy	-168.066561
Nuclear repulsion energy	52.194853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1995	1929	76.15
2	Σ	1299	1256	8.90
3	Π	597	577	14.56
3	Π	513	496	37.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.262
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.134

	N1	C2	O3
N1		1.2218	2.3958
C2	1.2218		1.1741
O3	2.3958	1.1741

Number	Element	Mulliken
1	N	-0.693
2	C	1.125
3	O	-0.432

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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>	32.093
(<r²>)^1/2	5.665