CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	82.59	0.92	kJ mol^-1	webbook
Hfg(0K)		0.92	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	95.79		J K^-1 mol^-1	TRC

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	A'	3111		1996Her/Ram:2907
2	A'	3104		1996Her/Ram:2907
3	A'	3062		1996Her/Ram:2907
4	A'	2971		1996Her/Ram:2907
5	A'	2923		1996Her/Ram:2907
6	A'	1543		1996Her/Ram:2907
7	A'	1447		1996Her/Ram:2907
8	A'	1407		1996Her/Ram:2907
9	A'	1385		1996Her/Ram:2907
10	A'	1373		1996Her/Ram:2907
11	A'	1234		1996Her/Ram:2907
12	A'	1154		1996Her/Ram:2907
13	A'	1080		1996Her/Ram:2907
14	A'	993		1996Her/Ram:2907
15	A'	931		1996Her/Ram:2907
16	A'	857		1996Her/Ram:2907
17	A'	830		1996Her/Ram:2907
18	A'	659		1996Her/Ram:2907
19	A'	542		1996Her/Ram:2907
20	A'	329		1996Her/Ram:2907
21	A"	2945		1996Her/Ram:2907
22	A"	1452		1996Her/Ram:2907
23	A"	1036		1996Her/Ram:2907
24	A"	874		1996Her/Ram:2907
25	A"	762		1996Her/Ram:2907
26	A"	685		1996Her/Ram:2907
27	A"	594		1996Her/Ram:2907
28	A"	464		1996Her/Ram:2907
29	A"	238		1996Her/Ram:2907
30	A"

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.714		4	7			1976Hellwege(II/7)	!assumed
rCC	1.370		2	6			1976Hellwege(II/7)	!assumed
rCC	1.423		2	3			1976Hellwege(II/7)	!assumed, between 2=
rCH	1.090		1	2			1976Hellwege(II/7)	!assumed, in ring
rCH	1.081		8	11			1976Hellwege(II/7)	!assumed, on methyl
rCC	1.530		3	11			1976Hellwege(II/7)
aCSC	92.2		4	7	6		1976Hellwege(II/7)	!assumed
aCCS	111.5		2	6	7		1976Hellwege(II/7)	!assumed
aCCC	112.45		3	2	6		1976Hellwege(II/7)	!assumed
aHCS	119.85		5	6	7		1976Hellwege(II/7)	!assumed
aHCH	109.5		8	11	9		1976Hellwege(II/7)	!assumed
aCCC	123		2	3	11		1976Hellwege(II/7)	towards methyl

Bond Type	Count
H-C	6
C-C	2
C=C	2
C-S	2

Atom 1	Atom 2
H1	C2
C2	C3
C2	C6
C3	C4
C3	C11
C4	S7
C4	H12
H5	C6
C6	S7
H8	C11
H9	C11
H10	C11

	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	¹A^'	C_s	True							C_s	2	3

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1996Her/Ram:2907	Hernandez, Ramirez, Casado, and Navarrete. Scaled Quantum-Mechanical Force Field and Vibrational Spectra of 3-Methylthiophene. J. Phys. Chem. Vol. 100. #8. pgs. 2907-2914.	10.1021/jp952961j
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C5H6S (Thiophene, 3-methyl-)

Experimental data for C₅H₆S (Thiophene, 3-methyl-)