CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
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

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	Σ		1886	1979HUB/HER

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSD	1.341		1	2			1979HUB/HER	re

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

	S1	H2
S1		1.3406
H2	1.3406

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

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	²Π	C_∞v	True				0.757	NISTdiatomic	μ₀	C_∞v	1	1

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
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)	10.18434/T4T59X
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for DS (Mercapto-d)