CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	86.90	kJ mol^-1	1995Dor/Gur:1351
Hfg(0K)	105.45	kJ mol^-1	1995Dor/Gur:1351
Entropy (298.15K)	297.09	J K^-1 mol^-1	1995Dor/Gur:1351
Integrated Heat Capacity (0 to 298.15K)	15.47	kJ mol^-1	1995Dor/Gur:1351
Heat Capacity (298.15K)	83.31	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	3065		1995Dor/Gur:1351				B1 and B2 switched
2	A₁	2936		1995Dor/Gur:1351
3	A₁	1647		1995Dor/Gur:1351
4	A₁	1451		1995Dor/Gur:1351
5	A₁	1273		1995Dor/Gur:1351
6	A₁	1119		1995Dor/Gur:1351
7	A₁	953		1995Dor/Gur:1351
8	A₁	716		1995Dor/Gur:1351
9	A₁	506		1995Dor/Gur:1351
10	A₂	2903		1995Dor/Gur:1351
11	A₂	1112		1995Dor/Gur:1351
12	A₂	894		1995Dor/Gur:1351
13	A₂							641 cm-1 dropped as unlikely
14	A₂	383		1995Dor/Gur:1351
15	B₁	2936		1995Dor/Gur:1351				B1 and B2 switched
16	B₁	1114		1995Dor/Gur:1351
17	B₁	893		1995Dor/Gur:1351
18	B₁	669		1995Dor/Gur:1351
19	B₁
20	B₂	3065		1995Dor/Gur:1351				B1 and B2 switched
21	B₂	2866		1995Dor/Gur:1351
22	B₂	1451		1995Dor/Gur:1351
23	B₂	1343		1995Dor/Gur:1351
24	B₂	1227		1995Dor/Gur:1351
25	B₂	961		1995Dor/Gur:1351
26	B₂	824		1995Dor/Gur:1351
27	B₂	665		1995Dor/Gur:1351

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.095		2	6			1981Dur/Li:1564	in CH2
rCH	1.085		4	10			1981Dur/Li:1564
rCC	1.340		4	5			1981Dur/Li:1564
rCC	1.518		2	4			1981Dur/Li:1564
rCS	1.816		1	2			1981Dur/Li:1564
aHCH	109.8		6	2	7		1981Dur/Li:1564
aCCC	116.75		2	4	5		1981Dur/Li:1564	adjusted from listed value of 116.5 to get C=C bond length to agree with listed 1.34
aCCS	105		1	2	4		1981Dur/Li:1564	adjusted from listed value of 106.25 to get C=C bond distance to agree with listed value of 1.34
aCSC	96.5		2	1	3		1981Dur/Li:1564
aHCC	121.75		5	4	10		1981Dur/Li:1564

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	1.2290
C2	0.0000	1.3548	0.0197
C3	0.0000	-1.3548	0.0197
C4	0.0000	0.6716	-1.3358
C5	0.0000	-0.6716	-1.3358
H6	-0.8945	1.9701	0.1628
H7	0.8945	1.9701	0.1628
H8	0.8945	-1.9701	0.1628
H9	-0.8945	-1.9701	0.1628
H10	0.0000	1.2393	-2.2605
H11	0.0000	-1.2393	-2.2605

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8160	1.8160	2.6513	2.6513	2.4120	2.4120	2.4120	2.4120	3.7029	3.7029
C2	1.8160		2.7097	1.5180	2.4380	1.0950	1.0950	3.4461	3.4461	2.2831	3.4538
C3	1.8160	2.7097		2.4380	1.5180	3.4461	3.4461	1.0950	1.0950	3.4538	2.2831
C4	2.6513	1.5180	2.4380		1.3432	2.1753	2.1753	3.1661	3.1661	1.0850	2.1228
C5	2.6513	2.4380	1.5180	1.3432		3.1661	3.1661	2.1753	2.1753	2.1228	1.0850
H6	2.4120	1.0950	3.4461	2.1753	3.1661		1.7889	4.3272	3.9401	2.6844	4.1197
H7	2.4120	1.0950	3.4461	2.1753	3.1661	1.7889		3.9401	4.3272	2.6844	4.1197
H8	2.4120	3.4461	1.0950	3.1661	2.1753	4.3272	3.9401		1.7889	4.1197	2.6844
H9	2.4120	3.4461	1.0950	3.1661	2.1753	3.9401	4.3272	1.7889		4.1197	2.6844
H10	3.7029	2.2831	3.4538	1.0850	2.1228	2.6844	2.6844	4.1197	4.1197		2.4786
H11	3.7029	3.4538	2.2831	2.1228	1.0850	4.1197	4.1197	2.6844	2.6844	2.4786

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.000	S1	C2	H6	109.400
S1	C2	H7	109.400	S1	C3	C5	105.000
S1	C3	H8	109.400	S1	C3	H9	109.400
C2	S1	C3	96.500	C2	C4	C5	116.750
C2	C4	H10	121.700	C3	C5	C4	116.750
C3	C5	H11	121.700	C4	C2	H6	111.689
C4	C2	H7	111.689	C4	C5	H11	121.550
C5	C3	H8	111.689	C5	C3	H9	111.689
C5	C4	H10	121.550	H6	C2	H7	109.542
H8	C3	H9	109.542

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	0.000	0.000	1.750	1.750	1981Dur/Li:1564		C_2v	1	2

squib	reference	DOI
1981Dur/Li:1564	During, Li, During, Spectra and structure of small ring compounds. XLII. Microwave spectrum of 2,5-dihydrothiphene, J. Chem., Phys., Vol. 74, #3, pgs. 1564-1567	10.1063/1.441297
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	6
C=C	1
C-C	2
C-S	2

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Experimental data for C4H6S (Thiophene, 2,5-dihydro-)

Experimental data for C₄H₆S (Thiophene, 2,5-dihydro-)