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	hartrees
Energy at 0K	-168.007003
Energy at 298.15K	-168.006950
HF Energy	-168.007003
Nuclear repulsion energy	52.378875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2029	2029	78.97
2	Σ	1319	1319	8.99
3	Π	607	607	15.01
3	Π	520	520	38.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.258
C2	0.000	0.000	-0.039
O3	0.000	0.000	1.130

	N1	C2	O3
N1		1.2183	2.3875
C2	1.2183		1.1693
O3	2.3875	1.1693

Number	Element	Mulliken
1	N	-0.732
2	C	1.189
3	O	-0.457

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

using model chemistry: B1B95/6-311+G(3df,2p)

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>	31.832
(<r²>)^1/2	5.642