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

Listing of experimental data for HD (Deuterium hydride)

Other names
Deuterium hydride; Deuterium, mol. with hydrogen; Hydrogen-d1;
INChI SMILES IUPAC name
InChI=1/H2/h1H/i1+1 [H][2H]
State Conformation
1Σg D*H
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 0.32 0.01 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 0.33 0.01 kJ mol-1 Gurvich
Entropy (298.15K) entropy 143.80   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.51   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.20   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 3813 1979HUB/HER      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
3813.15 91.65 0.723 45.655 1.986 1890.262 2007Iri:389

vibrational zero-point energy: 1906.6 cm-1
Calculated vibrational frequencies for HD (Deuterium hydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  45.65500   1979HUB/HER

Calculated rotational constants for HD (Deuterium hydride).

Product of moments of inertia moments of inertia
0.3692395amu Å2   6.131522E-41gm cm2

Geometric Data
picture of Deuterium hydride

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
rDH 0.741   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
H1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 0.7414

Atom - Atom Distances bond lengths
Distances in Å
  H1 H2
H1   0.7414
H2 0.7414  

Calculated geometries for HD (Deuterium hydride).

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

Connectivity
Atom 1 Atom 2
H1 H2

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

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

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for HD (Deuterium hydride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for HD (Deuterium hydride).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
0.791   1997Oln/Can:59

Calculated electric dipole polarizability for HD (Deuterium hydride).

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  
1997Oln/Can:59 TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 10.1016/S0301-0104(97)00145-6
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
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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