CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-47.78	0.75	kJ mol^-1	webbook
Hfg(0K)		0.75	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Bond Type	Count
H-C	9
H-S	1
C-C	5
C-S	1

Atom 1	Atom 2
H1	C3
H2	C3
C3	C6
C3	C12
H4	C6
H5	C6
C6	C9
H7	C9
H8	C9
C9	C14
H10	C12
H11	C12
C12	C14
H13	C14
C14	S16
H15	S16

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	C₁	True							C₁	3	5

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5

	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
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Atom 1	Atom 2
H1	C3
H2	C3
C3	C6
C3	C12
H4	C6
H5	C6
C6	C9
H7	C9
H8	C9
C9	C14
H10	C12
H11	C12
C12	C14
H13	C14
C14	S16
H15	S16

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Atom 1	Atom 2
H1	C3
H2	C3
C3	C6
C3	C12
H4	C6
H5	C6
C6	C9
H7	C9
H8	C9
C9	C14
H10	C12
H11	C12
C12	C14
H13	C14
C14	S16
H15	S16

Experimental data for C5H10S (Cyclopentanethiol)

Experimental data for C₅H₁₀S (Cyclopentanethiol)

Atom 1	Atom 2
H1	C3
H2	C3
C3	C6
C3	C12
H4	C6
H5	C6
C6	C9
H7	C9
H8	C9
C9	C14
H10	C12
H11	C12
C12	C14
H13	C14
C14	S16
H15	S16