CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	61.10	1.30	kJ mol^-1	webbook
Hfg(0K)		1.30	kJ mol^-1	webbook
Entropy (298.15K)	285.25		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	13.66		kJ mol^-1	TRC
Heat Capacity (298.15K)	68.62		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'	2994		1995Dor/Gur:1351
2	A'	2972		1995Dor/Gur:1351
3	A'	2946		1995Dor/Gur:1351
4	A'	2903		1995Dor/Gur:1351
5	A'	1470		1995Dor/Gur:1351
6	A'	1452		1995Dor/Gur:1351
7	A'	1224		1995Dor/Gur:1351
8	A'	1183		1995Dor/Gur:1351
9	A'	975		1995Dor/Gur:1351
10	A'	933		1995Dor/Gur:1351
11	A'	845		1995Dor/Gur:1351
12	A'	700		1995Dor/Gur:1351
13	A'	529		1995Dor/Gur:1351
14	A'
15	A"	2994		1995Dor/Gur:1351
16	A"	2950		1995Dor/Gur:1351
17	A"	1454		1995Dor/Gur:1351
18	A"	1281		1995Dor/Gur:1351
19	A"	1229		1995Dor/Gur:1351
20	A"	1165		1995Dor/Gur:1351
21	A"	1011		1995Dor/Gur:1351
22	A"	986		1995Dor/Gur:1351
23	A"	823		1995Dor/Gur:1351
24	A"	677		1995Dor/Gur:1351

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.847		1	2			1976Hellwege(II/7)
rCC	1.549		2	4			1976Hellwege(II/7)
rCH	1.100		2	5			1976Hellwege(II/7)
aCSC	76.8		2	1	3		1976Hellwege(II/7)
aCCS	90.6		1	2	4		1976Hellwege(II/7)
aCCC	95.6		2	4	3		1976Hellwege(II/7)

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

Atom 1	Atom 2
S1	C2
S1	C3
C2	C4
C2	H5
C2	H6
C3	C4
C3	H7
C3	H8
C4	H9
C4	H10

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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				1.876	1995Hin/Gua:195-204	MW μ₀	C_s	2	3

Vibrational Quantum numbers	Dip total	Squib
nu14=0	1.876	1995Hin/Gua:195-204
nu14=1	1.873
nu14=2	1.898
nu14=3	1.887
nu14=4	1.900
nu14=5	1.886

squib	reference	DOI
1965Whi/Bee:1839	White, M.; Beeson, E.L. "Microwave Spectrum of Trimethylene Sulfide." Journal of Chemical Physics. 43, 1839-1840 (1965)	10.1063/1.1697026
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
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.
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
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 C3H6S (Thietane)

Experimental data for C₃H₆S (Thietane)