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	hartrees
Energy at 0K	-168.024125
Energy at 298.15K	-168.024072
HF Energy	-168.024125
Nuclear repulsion energy	52.303757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2030	2030	74.76
2	Σ	1316	1316	8.14
3	Π	607	607	15.36
3	Π	522	522	39.75

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	1.131

	N1	C2	O3
N1		1.2212	2.3911
C2	1.2212		1.1699
O3	2.3911	1.1699

Number	Element	Mulliken
1	N	-0.151
2	C	0.274
3	O	-0.124

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

using model chemistry: mPW1PW91/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>	31.850
(<r²>)^1/2	5.644