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	hartrees
Energy at 0K	-168.016601
Energy at 298.15K	-168.016546
HF Energy	-168.016601
Nuclear repulsion energy	52.282026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2033	1950	72.88
2	Σ	1315	1261	7.90
3	Π	604	579	15.64
3	Π	518	497	39.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.260
C2	0.000	0.000	-0.039
O3	0.000	0.000	1.132

	N1	C2	O3
N1		1.2214	2.3921
C2	1.2214		1.1707
O3	2.3921	1.1707

Number	Element	Mulliken
1	N	-0.134
2	C	0.247
3	O	-0.113

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

using model chemistry: mPW1PW91/cc-pVTZ

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>	31.817
(<r²>)^1/2	5.641