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	hartrees
Energy at 0K	-167.969130
Energy at 298.15K	-167.969053
HF Energy	-167.969130
Nuclear repulsion energy	51.958782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2042	1957	70.10
2	Σ	1313	1258	8.77
3	Π	587	562	14.49
3	Π	504	483	37.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.268
C2	0.000	0.000	-0.039
O3	0.000	0.000	1.139

	N1	C2	O3
N1		1.2295	2.4071
C2	1.2295		1.1775
O3	2.4071	1.1775

Number	Element	Mulliken
1	N	-0.183
2	C	0.272
3	O	-0.089

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

using model chemistry: mPW1PW91/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>	31.955
(<r²>)^1/2	5.653