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	hartrees
Energy at 0K	-167.842142
Energy at 298.15K	-167.842072
HF Energy	-167.842142
Nuclear repulsion energy	51.929979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2030	1952	76.86
2	Σ	1305	1255	8.89
3	Π	594	572	13.08
3	Π	506	487	35.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.269
C2	0.000	0.000	-0.038
O3	0.000	0.000	1.139

	N1	C2	O3
N1		1.2308	2.4085
C2	1.2308		1.1777
O3	2.4085	1.1777

Number	Element	Mulliken
1	N	-0.289
2	C	0.489
3	O	-0.201

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

using model chemistry: PBE1PBE/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>	32.271
(<r²>)^1/2	5.681