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Experimental data for DOCl (Hypochlorous acid-d)

22 02 02 11 45
Other names
DOCl; Hypochlorous acid-D;
INChI INChIKey SMILES IUPAC name
InChI=1S/ClHO/c1-2/h2H/i2D QWPPOHNGKGFGJK-VMNATFBRSA-N O(Cl)[2H]
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 -78.24 2.10 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -75.34 2.10 kJ mol-1 JANAF
Entropy (298.15K) entropy 240.25 0.42 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.32   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 38.54   J K-1 mol-1 JANAF
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' 2666   VEEL5      
2 A' 910   VEEL5      
3 A' 723   VEEL5      

vibrational zero-point energy: 2149.2 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for DOCl (Hypochlorous acid-d).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
11.05232 0.47697 0.45619 1987Dee:481

Calculated rotational constants for DOCl (Hypochlorous acid-d).
Product of moments of inertia moments of inertia
1992.038amu3Å6   9.12148494157178E-117gm3 cm6
Geometric Data
picture of Hypochlorous acid-d

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 DOCl (Hypochlorous acid-d).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
O1 H2
O1 Cl3
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 DOCl (Hypochlorous acid-d).
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 DOCl (Hypochlorous acid-d).

References
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squib reference DOI
1987Dee:481 Deeley, C.M. "Vibration-Rotation Spectra of Deuterated Hypochlorous Acid and the Determination of the Equilibrium Structure." Journal of Molecular Spectroscopy. 122, 481-489 (1987) 10.1016/0022-2852(87)90022-1
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  

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