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Experimental data for NCO (isocyanato radical)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CNO/c2-1-3 HKKDKUMUWRTAIA-UHFFFAOYSA-N [N]=C=O
State Conformation
2Π C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 1921   webbook      
2 Σ 1267          
3 Π 535          

vibrational zero-point energy: 2129.4 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for NCO (isocyanato radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.38952   NISTtriatomic

Calculated rotational constants for NCO (isocyanato radical).
Product of moments of inertia moments of inertia
43.27839amu Å2   7.186657E-39gm cm2
Geometric Data
picture of isocyanato radical

Point Group C∞v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for NCO (isocyanato radical).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=N 1
C=O 1

Connectivity
Atom 1 Atom 2
N1 C2
C2 O3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2Π
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