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

Listing of experimental data for D2 (Deuterium diatomic)

Other names
Deuterium; UN 1957; diduterium;
INChI SMILES IUPAC name
InChI=1/H2/h1H/i1+1D [2H][2H] diduterium
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 0.00 0.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 0.00 0.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 144.96 0.04 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.57   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 29.19   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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σg 3116 1979HUB/HER      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
3115.5 61.82 0.562 30.4436 1.0786 1546.499 2007Iri:389

vibrational zero-point energy: 1557.8 cm-1
Calculated vibrational frequencies for D2 (Deuterium diatomic).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  30.44360   1979HUB/HER

Calculated rotational constants for D2 (Deuterium diatomic).

Product of moments of inertia moments of inertia
0.5537332amu Å2   9.19504E-41gm cm2

Geometric Data
picture of Deuterium diatomic

Point Group D∞h

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
rDD 0.742   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 0.7415

Atom - Atom Distances bond lengths
Distances in Å
  H1 H2
H1   0.7415
H2 0.7415  

Calculated geometries for D2 (Deuterium diatomic).

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

Connectivity
Atom 1 Atom 2
H1 H2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σg

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

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for D2 (Deuterium diatomic).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
0.783   1997Oln/Can:59

Calculated electric dipole polarizability for D2 (Deuterium diatomic).

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
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.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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