Vibrational levels (cm-1)
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).
Geometric Data
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 - Atom Distances
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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