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	hartrees
Energy at 0K	-31.450683
Energy at 298.15K	-31.450549
HF Energy	-31.450683
Nuclear repulsion energy	25.566843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1977	1909	79.82
2	Σ	1282	1238	7.68
3	Π	551	532	10.69
3	Π	477	460	33.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.289
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.158

	N1	C2	O3
N1		1.2484	2.4465
C2	1.2484		1.1981
O3	2.4465	1.1981

Number	Element	Mulliken
1	N	0.150
2	C	-0.189
3	O	0.039

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

using model chemistry: B3LYP/CEP-31G*

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>	26.845
(<r²>)^1/2	5.181