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	hartrees
Energy at 0K	-167.013682
Energy at 298.15K	-167.013566
HF Energy	-167.013682
Nuclear repulsion energy	51.374857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1859	1775	6.15
2	Σ	1256	1199	7.23
3	Π	533	509	8.50
3	Π	509	486	29.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.277
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.155

	N1	C2	O3
N1		1.2253	2.4319
C2	1.2253		1.2066
O3	2.4319	1.2066

Number	Element	Mulliken
1	N	-0.340
2	C	0.700
3	O	-0.360

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

using model chemistry: mPW1PW91/3-21G

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>	32.610
(<r²>)^1/2	5.711