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Experimental data for ClONO2 (Chlorine nitrate)

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INChI INChIKey SMILES IUPAC name
InChI=1S/ClNO3/c1-5-2(3)4 XYLGPCWDPLOBGP-UHFFFAOYSA-N ClO[N]([O])=O
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' 1737   webbook       NO2 a-stretch
2 A' 1293   webbook       NO2 s-stretch
3 A' 809   webbook       ClCCO torsion
4 A' 780   webbook       mixed
5 A' 563   webbook       mixed
6 A' 434   webbook       NO2 rock
7 A' 273   webbook       ClO rock
8 A" 711   webbook       NO2 wag
9 A" 124   webbook       torsion

vibrational zero-point energy: 3362.3 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for ClONO2 (Chlorine nitrate).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.40384 0.09263 0.07532 1977Sue/Joh:239

Calculated rotational constants for ClONO2 (Chlorine nitrate).
Product of moments of inertia moments of inertia
1700191amu3Å6   7.785124694166E-114gm3 cm6
Geometric Data
picture of Chlorine nitrate

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 ClONO2 (Chlorine nitrate).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-Cl 1
N-O 1
N=O 2

Connectivity
Atom 1 Atom 2
Cl1 O2
O2 N3
N3 O4
N3 O5
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
11.040   11.560   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 0.720 0.280   0.772 1977Sue/Joh:239 μa=0.72± 0.07 D; μb=0.28± 0.02 D 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 ClONO2 (Chlorine nitrate).
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 ClONO2 (Chlorine nitrate).

References
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squib reference DOI
1977Sue/Joh:239 RD Suenram, DR Johnson "Microwave spectrum of Chlorine Nitrate (ClNO3)" Journal of Molecular Spectroscopy 65, 239-248 (1977) 10.1016/0022-2852(77)90191-6
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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