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Experimental data for INO (Nitrosyl iodide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/INO/c1-2-3 VBAXOVGEFYCYMW-UHFFFAOYSA-N O=NI
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
Hfg(298.15K) enthalpy of formation 112.13   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 282.96   J K-1 mol-1 webbook
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' 1785   webbook      
2 A' 216   webbook      
3 A' 470   webbook      

vibrational zero-point energy: 1235.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for INO (Nitrosyl iodide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
2.82048 0.09331 0.09025 2016Bai/Duf:73

Calculated rotational constants for INO (Nitrosyl iodide).
Product of moments of inertia moments of inertia
201683.4amu3Å6   9.23502598536937E-115gm3 cm6
Geometric Data
picture of Nitrosyl iodide

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 INO (Nitrosyl iodide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
N1 O2
N1 I3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
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 INO (Nitrosyl iodide).
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 INO (Nitrosyl iodide).

References
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squib reference DOI
2016Bai/Duf:73 S Bailleux, D Duflot, S Aiba, S Nakahama, H Ozeki "Nitrosyl iodide, INO: A combined ab initio and high-resolution spectroscopic study" Chem. Phys, Lett. 650 (2016) 73-75 10.1016/j.cplett.2016.02.069
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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