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	hartrees
Energy at 0K	-168.015455
Energy at 298.15K	-168.015399
HF Energy	-168.015455
Nuclear repulsion energy	52.358169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2024	2024	72.25
2	Σ	1319	1319	8.99
3	Π	605	605	15.43
3	Π	519	519	39.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.258
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.130

	N1	C2	O3
N1		1.2182	2.3884
C2	1.2182		1.1702
O3	2.3884	1.1702

Number	Element	Mulliken
1	N	-0.188
2	C	0.342
3	O	-0.154

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

using model chemistry: B1B95/Def2TZVPP

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>	31.793
(<r²>)^1/2	5.638