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Experimental data for D2O (Deuterium oxide)

22 02 02 11 45
Other names
Deuterium oxide; Dideuterium oxide; Heavy water; Heavy water-d2; Water(sup 2)-H2; Water, heavy; Water-d2;
State Conformation
1A1 C2V
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 -249.21 0.13 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -246.26 0.13 kJ mol-1 Gurvich
Entropy (298.15K) entropy 198.34   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.96   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 34.26   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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 2671   Shim      
2 A1 1178   Shim      
3 B2 2788   1998Var:121      

vibrational zero-point energy: 3318.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for D2O (Deuterium oxide).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
15.41996 7.27296 4.84530 1993Tot:41

Calculated rotational constants for D2O (Deuterium oxide).
Product of moments of inertia moments of inertia
8.81606amu3Å6   4.03684921935539E-119gm3 cm6
Geometric Data
picture of Deuterium oxide

Point Group C2v

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

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.0000
H2 0.0000 0.7595 0.5807
H3 0.0000 -0.7595 0.5807

Atom - Atom Distances bond lengths
Distances in Å
  O1 H2 H3
O1   0.95600.9560
H2 0.9560   1.5189
H3 0.95601.5189  

Calculated geometries for D2O (Deuterium oxide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 O1 H3 105.200

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
D-O 2

Atom 1 Atom 2
O1 H2
O1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.640 0.000     webbook
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 1A1 C2v True     1.855 1.855 NISTtriatomic μb=1.8545(4) C2v 1 2
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 D2O (Deuterium oxide).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for D2O (Deuterium oxide).

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squib reference DOI
1993Tot:41 Toth, R. "D216O and D218O Transition Frequencies and Strengths in the (nu)2 Bands." Journal of Molecular Spectroscopy. 162, 41-54 (1993) 10.1006/jmsp.1993.1267
1998Var:121 Varetti. A far infrared and theoretical ab initio vibrational study of fluorosulfonic acid as monomer and cyclic dimer. J. Mol. Struct. (Theochem). Vol. 429. pgs. 121-130. 10.1016/S0166-1280(97)00347-3
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
NISTtriatomic NIST Triatomic Spectral Database ( 10.18434/T4DW2S
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
webbook NIST Chemistry Webbook ( 10.18434/T4D303

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