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II.A.1. (XV.A.)

Listing of experimental data for DCl (Hydrochloric acid-d)

Other names
Hydrochloric acid-d;
INChI SMILES IUPAC name
InChI=1/ClH/h1H/i/hD [2HCl]
State Conformation
1Σ C*V
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 -93.55 0.12 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -93.33 0.12 kJ mol-1 Gurvich
Entropy (298.15K) entropy 192.77   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.66   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.17   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 2145 Shim      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2145.133 27.15926 7.993137E-02 5.448784 0.1132345 1066.607 2007Iri:389

vibrational zero-point energy: 1072.6 cm-1
Calculated vibrational frequencies for DCl (Hydrochloric acid-d).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  5.44879   1979HUB/HER

Calculated rotational constants for DCl (Hydrochloric acid-d).

Product of moments of inertia moments of inertia
3.093828amu Å2   5.137496E-40gm cm2

Geometric Data
picture of Hydrochloric acid-d

Point Group C∞v

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
rDCl 1.275 0.000 1 2 NISTdiatomic re

Cartesians
Atom x (Å) y (Å) z (Å)
Cl1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.2746

Atom - Atom Distances bond lengths
Distances in Å
  Cl1 H2
Cl1   1.2746
H2 1.2746  

Calculated geometries for DCl (Hydrochloric 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-Cl 1

Connectivity
Atom 1 Atom 2
Cl1 H2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.756 0.005     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for DCl (Hydrochloric acid-d).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for DCl (Hydrochloric acid-d).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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