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)	138.49	5.00	kJ mol-1	JANAF
Hfg(0K)	137.89	5.00	kJ mol-1	JANAF
Entropy (298.15K)	201.48		J K-1 mol-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	9.29		kJ mol-1	JANAF
Heat Capacity (298.15K)	32.52		J K-1 mol-1	JANAF

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	1886	1979HUB/HER

vibrational zero-point energy: 942.8 cm^-1
Calculated vibrational frequencies for DS (Mercapto-d).

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

A	B	C	reference	comment
	4.90030		1979HUB/HER

Calculated rotational constants for DS (Mercapto-d).

Product of moments of inertia
3.440122	amu Å2		5.712547E-40	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
rSD	1.341		1	2			1979HUB/HER

Cartesians

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	0.0000
H2	0.0000	0.0000	1.3406

Atom - Atom Distances
Distances in Å

	S1	H2
S1		1.3406
H2	1.3406

Calculated geometries for DS (Mercapto-d).

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

Bond Type	Count
D-S	1

Connectivity

Atom 1	Atom 2
S1	H2

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	2	1979HUB/HER
376.75	2	1979HUB/HER

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
10.422	0.001					webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

Dipole (Debye)	Reference	comment
0.757	NISTdiatomic

Calculated electric dipole moments for DS (Mercapto-d).
Electric quadrupole moment
Calculated electric quadrupole moments for DS (Mercapto-d).

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
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
NISTdiatomic	NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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