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	hartrees
Energy at 0K	-168.013443
Energy at 298.15K	-168.013381
HF Energy	-168.013443
Nuclear repulsion energy	52.296559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2030	1937	78.66
2	Σ	1322	1262	8.37
3	Π	597	569	16.33
3	Π	515	492	43.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.259
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.132

	N1	C2	O3
N1		1.2197	2.3912
C2	1.2197		1.1716
O3	2.3912	1.1716

Number	Element	Mulliken
1	N	-0.149
2	C	0.333
3	O	-0.183

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

using model chemistry: mPW1PW91/TZVP

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>	31.944
(<r²>)^1/2	5.652