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

Listing of experimental data for HDO (Water-d1)

Other names
Water-D1;
INChI SMILES IUPAC name
InChI=1/H2O/h1H2/i/hD O[2H]
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 -245.28 0.16 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -242.34 0.16 kJ mol-1 Gurvich
Entropy (298.15K) entropy 199.51   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.93   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 33.80   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 A' 3707 Shim      
2 A' 2727 Shim      
3 A' 1402 1979HUB/HER      

vibrational zero-point energy: 3918.0 cm-1
Calculated vibrational frequencies for HDO (Water-d1).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
23.41398 9.10311 6.40655 1993Tot:20

Calculated rotational constants for HDO (Water-d1).

Product of moments of inertia moments of inertia
3.508333amu3Å6   1.60645573343296E-119gm3 cm6

Geometric Data
picture of Water-d1

Point Group Cs

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

Cartesians
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 HDO (Water-d1).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         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
H-O 1
D-O 1

Connectivity
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
12.630       webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.852 NISTtriatomic mua=0.6567(4), mub=1.7318(9)

Calculated electric dipole moments for HDO (Water-d1).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for HDO (Water-d1).

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  
1993Tot:20 Toth, R. "HD16O, HD18O, HD17O Transition Frequencies and Strengths in the (nu)2 Bands." Journal of Molecular Spectroscopy. 162, 20-40 (1993) 10.1006/jmsp.1993.1266
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
NISTtriatomic NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/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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