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Experimental data for D2 (Deuterium diatomic)

22 02 02 11 45
Other names
Deuterium; diduterium;
INChI INChIKey SMILES IUPAC name
InChI=1S/H2/h1H/i1+1D UFHFLCQGNIYNRP-VVKOMZTBSA-N [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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σg 2994 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: 1496.8 cm-1 (from fundamental vibrations)
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
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