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)	-245.28	0.16	kJ mol-1	Gurvich
Hfg(0K)	-242.34	0.16	kJ mol-1	Gurvich
Entropy (298.15K)	199.51		J K-1 mol-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.93		kJ mol-1	Gurvich
Heat Capacity (298.15K)	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)

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)
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
3.508333	amu3Å6		1.60645573343296E-119	gm3 cm6

Geometric Data

Point Group C_s

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
Distances in Å

	O1	H2	H3
O1		0.9560	0.9560
H2	0.9560		1.5189
H3	0.9560	1.5189

Calculated geometries for HDO (Water-d1).

Experimental Bond Angles (degrees) from cartesians

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.	Electron Affinity	E.A. unc.	reference
12.630						webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

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
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