CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-88.30	1.10	kJ mol^-1	TRC
Hfg(0K)		1.10	kJ mol^-1	TRC
Entropy (298.15K)	375.20	3.80	J K^-1 mol^-1	TRC
Heat Capacity (298.15K)	118.20	1.20	J K^-1 mol^-1	TRC

Bond Type	Count
H-C	9
H-S	1
C-C	3
C-S	1

Atom 1	Atom 2
S1	C2
S1	H6
C2	C3
C2	H7
C2	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15

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

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^'	C_s	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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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
S1	C2
S1	H6
C2	C3
C2	H7
C2	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15

squib	reference	DOI
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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Atom 1	Atom 2
S1	C2
S1	H6
C2	C3
C2	H7
C2	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15

Experimental data for C4H9SH (1-Butanethiol)

Experimental data for C₄H₉SH (1-Butanethiol)

Atom 1	Atom 2
S1	C2
S1	H6
C2	C3
C2	H7
C2	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15