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Experimental data for NCl (nitrogen monochloride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/ClN/c1-2 FCRWGDJBFPDQPO-UHFFFAOYSA-N [N]Cl
State Conformation
3Σ 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 817 828 NISTDiatomic       Y10

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
827.9576 5.30015 -0.0048 0.6497674 6.41432E-03 412.8857 2007Iri:389

vibrational zero-point energy: 408.7 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for NCl (nitrogen monochloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.64984   NISTdiatomic

Calculated rotational constants for NCl (nitrogen monochloride).
Product of moments of inertia moments of inertia
25.94118amu Å2   4.307701E-39gm cm2
Geometric Data
picture of nitrogen monochloride

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
rNCl 1.611 0.000 1 2 NISTdiatomic re

Cartesians
Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 1.6107

Atom - Atom Distances bond lengths
Distances in Å
  N1 Cl2
N1   1.6107
Cl2 1.6107  

Calculated geometries for NCl (nitrogen monochloride).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
N1 Cl2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3   3Σ
14984.6 1   1Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.840 0.020     1988But/Dyk:299
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 3Σ C∞v True           C∞v 1 1
2 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 NCl (nitrogen monochloride).
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 3Σ C∞v True       C∞v 1 1
2 1 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for NCl (nitrogen monochloride).

References
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squib reference DOI
1988But/Dyk:299 V Butcher, JM Dyke, AE Lewis, A Morris, A Ridha "A Study of the Ground Electronic State of the Isoelectronic Ions PF+ and NCl+ by Vacuum Ultraviolet Photoelecctron Spectroscopy" J. Chem. Soc. Faraday Trans. 2, 1988, 84(3), 299-310 10.1039/f29888400299
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) 10.18434/T4T59X

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