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	hartrees
Energy at 0K	-167.944828
Energy at 298.15K	-167.944777
HF Energy	-167.944828
Nuclear repulsion energy	52.028818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2033	1955	58.55
2	Σ	1309	1258	7.59
3	Π	610	586	16.16
3	Π	526	506	38.14

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		1.2270	2.4037
C2	1.2270		1.1767
O3	2.4037	1.1767

Number	Element	Mulliken
1	N	-0.388
2	C	0.592
3	O	-0.204

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

using model chemistry: B3PW91/6-31G(2df,p)

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>	31.856
(<r²>)^1/2	5.644