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Geometry for HNCO (Isocyanic acid) 1A' CS

1910171554
InChI=1S/CHNO/c2-1-3/h2H INChIKey=OWIKHYCFFJSOEH-UHFFFAOYSA-N

wB97X-D/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.4929 -1.2441 0.0000   -1.6875 0.9637 0.0000
N2 0.5104 -1.0399 0.0000   -1.1527 0.1146 0.0000
C3 0.0000 0.0545 0.0000   0.0511 0.0191 0.0000
O4 -0.6332 1.0245 0.0000   1.1812 -0.2351 0.0000
Atom - Atom Distances (Å)
  H1 N2 C3 O4
H1 1.0035 1.9787 3.1092
N2 1.0035 1.2075 2.3600
C3 1.9787 1.2075 1.1584
O4 3.1092 2.3600 1.1584
Maximum atom distance is 3.1092Å between atoms H1 and O4.
picture of Isocyanic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C3 O4 171.868
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C3 126.745

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