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Experimental data for HOI (Hypoiodous acid)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/HIO/c1-2/h2H GEOVEUCEIQCBKH-UHFFFAOYSA-N OI
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' 3626   webbook      
2 A' 1070          
3 A' 575          

vibrational zero-point energy: 2635.3 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HOI (Hypoiodous acid).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
20.93973 0.27907 0.27507 2004Oze/Sai:5110-5116

Calculated rotational constants for HOI (Hypoiodous acid).
Product of moments of inertia moments of inertia
2980.331amu3Å6   1.36468502143184E-116gm3 cm6
Geometric Data
picture of Hypoiodous acid

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
rOH 0.967 0.008 1 3 2004Oze/Sai:5110-5116 rz
rOI 1.994 0.000 1 2 2004Oze/Sai:5110-5116 rz
aHOI 103.89 2 1 3 2004Oze/Sai:5110-5116

Cartesians
Atom x (Å) y (Å) z (Å)
O1 0.0151 1.7009 0.0000
I2 0.0151 -0.2932 0.0000
H3 -0.9236 1.9330 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  O1 I2 H3
O1   1.99410.9670
I2 1.9941   2.4161
H3 0.96702.4161  

Calculated geometries for HOI (Hypoiodous acid).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
I2 O1 H3 103.890

Bond descriptions


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

Connectivity
Atom 1 Atom 2
O1 I2
O1 H3
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
9.790 0.020     2019Sch/Reu:2413-2416
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 HOI (Hypoiodous acid).
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 HOI (Hypoiodous acid).

References
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squib reference DOI
2004Oze/Sai:5110-5116 H Ozeki, S Saito "Submillimeter-wave spectra of hypoiodous acid" J. Chem. Phys. 120, 5110 (2004) 10.1063/1.1647053
2019Sch/Reu:2413-2416 D Schleier, E Reusch, L Lummel, P Hemberger, I Fischer "Threshold Photoelectron Spectroscopy of IO and HOI" ChemPhysChem 2019, 20, 2413 –2416 10.1002/cphc.201900813
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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