National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental data for HDO (Water-d1)

Other names
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


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
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


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).

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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 (  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39  
webbook NIST Chemistry Webbook (  

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