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	hartrees
Energy at 0K	-167.852238
Energy at 298.15K	-167.852102
HF Energy	-167.852238
Nuclear repulsion energy	51.297461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1959	1947	51.78
2	Σ	1240	1233	10.53
3	Π	556	552	8.12
3	Π	460	457	29.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.283
C2	0.000	0.000	-0.042
O3	0.000	0.000	1.154

	N1	C2	O3
N1		1.2419	2.4376
C2	1.2419		1.1957
O3	2.4376	1.1957

Number	Element	Mulliken
1	N	-0.258
2	C	0.430
3	O	-0.173

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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>	32.843
(<r²>)^1/2	5.731