CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	114.90	kJ mol^-1	1995Dor/Gur:1351
Hfg(0K)	127.18	kJ mol^-1	1995Dor/Gur:1351
Entropy (298.15K)	278.77	J K^-1 mol^-1	1995Dor/Gur:1351
Integrated Heat Capacity (0 to 298.15K)	13.28	kJ mol^-1	1995Dor/Gur:1351
Heat Capacity (298.15K)	72.82	J K^-1 mol^-1	1995Dor/Gur:1351

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	A₁	3126		Shim
2	A₁	3098		Shim
3	A₁	1409		Shim
4	A₁	1360		Shim
5	A₁	1083		Shim
6	A₁	1036		Shim
7	A₁	872		Shim
8	A₁	608		Shim
9	A₂	867		Shim
10	A₂	688		Shim
11	A₂	567		Shim
12	B₁	839		Shim
13	B₁	712		Shim
14	B₁	452		Shim
15	B₂	3125		Shim
16	B₂	3086		Shim
17	B₂	1504		Shim
18	B₂	1256		Shim
19	B₂	1085		Shim
20	B₂	903		Shim
21	B₂	751		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.714		1	2			1966Herzberg
rCC	1.370		2	4			1966Herzberg
rCC	1.423		4	5			1966Herzberg
rCH	1.079		2	6			1966Herzberg
aCSC	92.2		2	1	3		1966Herzberg
aCCS	111.5		1	2	4		1966Herzberg
aCCC	112.4		2	4	5		1966Herzberg
aHCC	124.3		2	4	8		1966Herzberg
aHCS	119.9		1	2	6		1966Herzberg
aHCC	128.6		4	2	6		1966Herzberg	by symmetry
aHCC	123.3		5	4	8		1966Herzberg	by symmetry

Bond Type	Count
C-S	2
C=C	2
C-C	1
H-C	4

Atom 1	Atom 2
S1	C2
S1	C3
C2	C4
C2	H6
C3	C5
C3	H7
C4	C5
C4	H8
C5	H9

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	¹A₁	C_2v	True				0.550	NSRDS-NBS10	+0.01 DT	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1995Dor/Gur:1351	Dorofeeva and Gurvich. Ideal Gas Thermodynamic Properties of Sulphur Heterocyclic Compounds. J. Phys. Chem. Ref. Data. Vol. 24. #3. pgs. 1351-1376.	10.1063/1.555962
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C4H4S (Thiophene)

Experimental data for C₄H₄S (Thiophene)