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

Listing of experimental data for NCl3 (nitrogen trichloride)

Other names
Nitrogen chloride; Agene; Chlorine nitride; Trichloramine; Trichlorine nitride; Nitrogen trichloride;
INChI SMILES IUPAC name
InChI=1/Cl3N/c1-4(2)3 ClN(Cl)Cl Nitrogen trichloride
State Conformation
1A1 C3V
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 A1 538 1968Car/Bra:3751      
2 A1 349        
3 E 642        
4 E 257        

vibrational zero-point energy: 1342.5 cm-1
Calculated vibrational frequencies for NCl3 (nitrogen trichloride).
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 NCl3 (nitrogen trichloride).

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

Geometric Data
picture of nitrogen trichloride

Point Group C3v

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 NCl3 (nitrogen trichloride).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N_Cl 3

Connectivity
Atom 1 Atom 2
N1 Cl2
N1 Cl3
N1 Cl4

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.100 0.100     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for NCl3 (nitrogen trichloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for NCl3 (nitrogen trichloride).

References
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squib reference DOI
1968Car/Bra:3751 JC Carter, RF Bratton, JF Jackovitz "Structure and Vibrational SPectrum of Nitrogen Trichloride" J. Chem. Phys. 49(9) 3751, 1968 10.1063/1.1670675
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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