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Experimental data for CN (Cyano radical)

22 02 02 11 45
Other names
Cyano radical;
INChI INChIKey SMILES IUPAC name
InChI=1S/CN/c1-2 JEVCWSUVFOYBFI-UHFFFAOYSA-N [C]#N
State Conformation
2Σ 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
Hfg(298.15K) enthalpy of formation 440.29 5.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 437.00 5.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 202.64   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.67   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.16   J K-1 mol-1 Gurvich
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 2042 2069 1979HUB/HER      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2068.648 13.0971 -0.0124 1.899783 0.017372 1031.133 2007Iri:389

vibrational zero-point energy: 1021.2 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CN (Cyano radical).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/CN.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.89974   1979HUB/HER

Calculated rotational constants for CN (Cyano radical).
Product of moments of inertia moments of inertia
8.873652amu Å2   1.473527E-39gm cm2
Geometric Data
picture of Cyano 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
rCN 1.172   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
N2 0.0000 0.0000 1.1718

Atom - Atom Distances bond lengths
Distances in Å
  C1 N2
C1   1.1718
N2 1.1718  

Calculated geometries for CN (Cyano 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

Connectivity
Atom 1 Atom 2
C1 N2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ
9245.28 4 1979HUB/HER
25752 2 1979HUB/HER

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

Electron Affinity (eV)
Electron Affinity unc. reference
3.862 0.005 webbook

Proton Affinity (kJ mol-1)
Proton Affinity unc. Product reference comment
    HCN+    
    HNC+    
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2Σ C∞v True 0.000 0.000 -1.450 1.450 1968Tho/Dal:2815   C∞v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CN (Cyano radical).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 2Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for CN (Cyano radical).

References
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squib reference DOI
1968Tho/Dal:2815 R Thomson, FW Dalby "Experimental determination of the dipole moments of the X (2Sigma+) and B(2 Sigma+) state of the CN molecule" Canadian Journal of Physics 46, 2815 (1968) 10.1139/p68-652
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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