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Experimental data for CN+ (Cyano cation)

22 02 02 11 45
Other names
Cyanide;
INChI INChIKey SMILES IUPAC name
InChI=1S/CN/c1-2/q-1 XFXPMWWXUTWYJX-UHFFFAOYSA-N [C-]#N Cyanide
State Conformation
1Σ 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 195.98   kJ mol-1 webbook Data last reviewed in December, 1970
Hfg(0K) enthalpy of formation     kJ mol-1 webbook Data last reviewed in December, 1970
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 2035   1993Bra/Kim:800       +- 40

vibrational zero-point energy: 1017.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CN+ (Cyano cation).
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 CN+ (Cyano cation).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Cyano cation

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 1.177 0.004 1 2 1993Bra/Kim:800 re

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
N2 0.0000 0.0000 1.1770

Atom - Atom Distances bond lengths
Distances in Å
  C1 N2
C1   1.1770
N2 1.1770  

Calculated geometries for CN+ (Cyano cation).

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 1   1Σ

Proton Affinity (kJ mol-1)
Proton Affinity unc. Product reference comment
1466.5 0.7 HCN webbook  
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 1Σ C∞v True           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 cation).
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 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for CN+ (Cyano cation).

References
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squib reference DOI
1993Bra/Kim:800 SE Bradforth, EH Kim, DW Arnold, DM Neumark "Photoelectron spectroscopy of CN-, NCO-, NCS-"J. Chem. Phys.98(2) 800, 1993 10.1063/1.464244
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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