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	hartrees
Energy at 0K	-167.963047
Energy at 298.15K	-167.962998
HF Energy	-167.963047
Nuclear repulsion energy	52.118019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2031	1945	55.84
2	Σ	1316	1261	8.21
3	Π	610	585	16.39
3	Π	527	504	37.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.264
C2	0.000	0.000	-0.040
O3	0.000	0.000	1.136

	N1	C2	O3
N1		1.2233	2.3993
C2	1.2233		1.1760
O3	2.3993	1.1760

Number	Element	Mulliken
1	N	-0.382
2	C	0.582
3	O	-0.201

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

using model chemistry: B1B95/6-31G(2df,p)

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>	31.759
(<r²>)^1/2	5.635