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)	0.32	0.01	kJ mol-1	Gurvich
Hfg(0K)	0.33	0.01	kJ mol-1	Gurvich
Entropy (298.15K)	143.80		J K-1 mol-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	8.51		kJ mol-1	Gurvich
Heat Capacity (298.15K)	29.20		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	Σ	3813	1979HUB/HER

Detailed diatomic data

ωe	ωexe	ωeye	Be	αe	ZPE	reference
3813.15	91.65	0.723	45.655	1.986	1890.262	2007Iri:389

vibrational zero-point energy: 1906.6 cm^-1
Calculated vibrational frequencies for HD (Deuterium hydride).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment
	45.65500		1979HUB/HER

Calculated rotational constants for HD (Deuterium hydride).

Product of moments of inertia
0.3692395	amu Å2		6.131522E-41	gm cm2

Geometric Data

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
rDH	0.741		1	2			1979HUB/HER

Cartesians

Atom	x (Å)	y (Å)	z (Å)
H1	0.0000	0.0000	0.0000
H2	0.0000	0.0000	0.7414

Atom - Atom Distances
Distances in Å

	H1	H2
H1		0.7414
H2	0.7414

Calculated geometries for HD (Deuterium hydride).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-D	1

Connectivity

Atom 1	Atom 2
H1	H2

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	1	1979HUB/HER	1Σg

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
15.445						webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for HD (Deuterium hydride).
Electric quadrupole moment
Calculated electric quadrupole moments for HD (Deuterium hydride).
Electric dipole polarizability (ų)

alpha	unc.	Reference
0.791		1997Oln/Can:59

Calculated electric dipole polarizability for HD (Deuterium hydride).

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
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
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	10.1351/pac198961061027
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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