return to home page

II.A.1. (XV.A.)

Listing of experimental data for SCN (thiocyanato radical)

INChI SMILES IUPAC name
InChI=1/CNS/c2-1-3 [N]=C=S
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 1942 webbook      
2 Σ 762        
3 Π 376        

vibrational zero-point energy: 1728.0 cm-1
Calculated vibrational frequencies for SCN (thiocyanato radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for SCN (thiocyanato radical).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of thiocyanato 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 SCN (thiocyanato 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-S 1

Connectivity
Atom 1 Atom 2
C1 S2
C1 N3

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2Π

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.689 0.005     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
3.537 0.005 2002Rie/Tsc:231

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for SCN (thiocyanato radical).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for SCN (thiocyanato radical).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
2002Rie/Tsc:231 JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 10.1021/cr990044u
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext