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

Listing of experimental data for NCl (nitrogen monochloride)

INChI SMILES IUPAC name
InChI=1S/ClN/c1-2 [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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 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: 414.0 cm-1
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
Calculated electric dipole moments for NCl (nitrogen monochloride).
Electric quadrupole moment quadrupole
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)  

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


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