return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for DO (Hydroxyl-d)

22 02 02 11 45
Other names
Hydroxyl-D;
INChI INChIKey SMILES IUPAC name
InChI=1S/HO/h1H/i1D TUJKJAMUKRIRHC-MICDWDOJSA-N [2HO]
State Conformation
2Π C*V
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 37.23 0.21 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 36.85 0.21 kJ mol-1 Gurvich
Entropy (298.15K) entropy 189.67   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.00   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.94   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 Σ 2632 2720 1979HUB/HER      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2720.24 44.055 10.0209 0.2757 1350.716 2007Iri:389

vibrational zero-point energy: 1316.1 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for DO (Hydroxyl-d).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  10.02090   1979HUB/HER

Calculated rotational constants for DO (Hydroxyl-d).
Product of moments of inertia moments of inertia
1.682247amu Å2   2.793474E-40gm cm2
Geometric Data
picture of Hydroxyl-d

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
rDO 0.970   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 0.9698

Atom - Atom Distances bond lengths
Distances in Å
  O1 H2
O1   0.9698
H2 0.9698  

Calculated geometries for DO (Hydroxyl-d).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
O1 H2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Π
139.23 2 1979HUB/HER
32680.85 2 1979HUB/HER
69775 2 1979HUB/HER

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
13.029 0.000     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.826 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 2Π C∞v True           C∞v 1 1
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 DO (Hydroxyl-d).
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 2Π C∞v True       C∞v 1 1

Calculated electric quadrupole moments for DO (Hydroxyl-d).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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 10.1007/978-1-4757-0961-2
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  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext