CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-128.70	0.88	kJ mol^-1	webbook
Hfg(0K)		0.88	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	11
H-S	1
C-C	4
C-S	1

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C1	C8
C2	H3
C2	H17
C2	H18
S4	H5
S4	C6
C6	H9
C6	H10
C7	H11
C7	H13
C7	H15
C8	H12
C8	H14
C8	H16

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							C_s	2	3

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						C_s	2	3

	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
C1	C2
C1	C6
C1	C7
C1	C8
C2	H3
C2	H17
C2	H18
S4	H5
S4	C6
C6	H9
C6	H10
C7	H11
C7	H13
C7	H15
C8	H12
C8	H14
C8	H16

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Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C1	C8
C2	H3
C2	H17
C2	H18
S4	H5
S4	C6
C6	H9
C6	H10
C7	H11
C7	H13
C7	H15
C8	H12
C8	H14
C8	H16

Experimental data for C5H12S (1-Propanethiol, 2,2-dimethyl-)

Experimental data for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C1	C8
C2	H3
C2	H17
C2	H18
S4	H5
S4	C6
C6	H9
C6	H10
C7	H11
C7	H13
C7	H15
C8	H12
C8	H14
C8	H16