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Geometry for NCO (isocyanato radical) 2Π C*V

1910171554
InChI=1S/CNO/c2-1-3 INChIKey=HKKDKUMUWRTAIA-UHFFFAOYSA-N

B3PW91/aug-cc-pVTZ


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
N1 0.0000 0.0000 -1.2624
C2 0.0000 0.0000 -0.0394
O3 0.0000 0.0000 1.1341
Atom - Atom Distances (Å)
  N1 C2 O3
N1 1.2230 2.3965
C2 1.2230 1.1735
O3 2.3965 1.1735
Maximum atom distance is 2.3965Å between atoms N1 and O3.
picture of isocyanato radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 O3 180.000

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.