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Experimental data for NH2Cl (chloramine)

22 02 02 11 45
Other names
Chloramide; Chloroamine; Monochloramide; Monochloramine; Monochloroamine; Monochloroammonia;
INChI INChIKey SMILES IUPAC name
InChI=1S/ClH2N/c1-2/h2H2 QDHHCQZDFGDHMP-UHFFFAOYSA-N NCl
State Conformation
1A' CS
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 A' 3298   2001Mas/Shi:39      
2 A' 1537          
3 A' 1030          
4 A' 678          
5 A" 3380          
6 A" 1169          

vibrational zero-point energy: 5546.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for NH2Cl (chloramine).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
9.00561 0.47349 0.46261 2001Mas/Shi:39

Calculated rotational constants for NH2Cl (chloramine).
Product of moments of inertia moments of inertia
2428.591amu3Å6   1.11204482477549E-116gm3 cm6
Geometric Data
picture of chloramine

Point Group Cs


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 NH2Cl (chloramine).

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
H-N 2

Connectivity
Atom 1 Atom 2
N1 Cl2
N1 H3
N1 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.850 0.020     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 1A' Cs True           Cs 2 3
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 NH2Cl (chloramine).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for NH2Cl (chloramine).

References
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squib reference DOI
2001Mas/Shi:39 E Masuko, S Shin, Y Hamada "High Resolution FTIR Study on NH2Cl Molecule: INversion and Anharmonicity" J. Mol. Spect. 207, 39-53 (2001) 10.1006/jmsp.2001.8319
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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